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ID: ALA1987813
Max Phase: Preclinical
Molecular Formula: C14H12O7
Molecular Weight: 292.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2=C(C(=O)c3c(O)ccc(O)c31)[C@@H](O)[C@@H](O)[C@@H](O)C2
Standard InChI: InChI=1S/C14H12O7/c15-5-1-2-6(16)10-9(5)11(18)4-3-7(17)12(19)14(21)8(4)13(10)20/h1-2,7,12,14-17,19,21H,3H2/t7-,12-,14+/m0/s1
Standard InChI Key: RXSZUVQJEAVKRW-ATMGAIRJSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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DU-145 51482 Activities
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HL-60 67320 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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Hs-578T 29457 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Death-associated protein kinase 1 1664 Activities
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Cyclin-dependent kinase 77 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Casein kinase II 1406 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Serine/threonine-protein kinase 32C 348 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase ULK2 652 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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TGF-beta receptor type I 3786 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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NUAK family SNF1-like kinase 2 630 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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Rho-associated protein kinase 2 6206 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Protein kinase C epsilon 1520 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide 438 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 alpha 12866 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Mitogen-activated protein kinase kinase kinase 4 595 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Stem cell growth factor receptor 10667 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Insulin receptor 5558 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Focal adhesion kinase 1 4730 Activities
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MAP kinase ERK1 4725 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Ephrin type-A receptor 2 3499 Activities
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Epidermal growth factor receptor 487 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Serine/threonine-protein kinase DCLK1 1025 Activities
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Casein kinase I gamma 2 2539 Activities
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Casein kinase I delta 4546 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Cyclin-dependent kinase 9 2495 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Cyclin-dependent kinase 3 565 Activities
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Cyclin-dependent kinase 2 9050 Activities
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PITSLRE serine/threonine-protein kinase CDC2L1 327 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Bone morphogenetic protein receptor type-2 640 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Chaperone activity of bc1 complex-like, mitochondrial 552 Activities
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Activin receptor type-1B 1131 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 292.24 | Molecular Weight (Monoisotopic): 292.0583 | AlogP: -0.74 | #Rotatable Bonds: 0 |
| Polar Surface Area: 135.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: 1.88 |
References
| 1. PubChem BioAssay data set, |
| 2. Sridhar J, Sfondouris ME, Bratton MR, Nguyen TL, Townley I, Klein Stevens CL, Jones FE.. (2014) Identification of quinones as HER2 inhibitors for the treatment of trastuzumab resistant breast cancer., 24 (1): [PMID:24355130] [10.1016/j.bmcl.2013.11.064] |
| 3. Schroeder RL, Goyal N, Bratton M, Townley I, Pham NA, Tram P, Stone T, Geathers J, Nguyen K, Sridhar J.. (2016) Identification of quinones as novel PIM1 kinase inhibitors., 26 (13): [PMID:27173800] [10.1016/j.bmcl.2016.04.079] |
Source
Source(2):