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[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid , CAS No.S608921, Inhibitor of kallikrein related peptidase 3

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[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid , CAS No.S608921, Inhibitor of kallikrein related peptidase 3

Moligand™

PubChem CID: 71681016

Item Number

S608921

Grouped product items
SKU	Size	Availability	Price	Qty
S608921-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$700.90
S608921-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

View related series

Basic Description

Synonyms	Ahx-FSQn(boro)Bpg;compound 20
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of kallikrein related peptidase 3

Associated Targets(Human)

KLK3 Tclin Prostate-specific antigen (7 Activities)

Discover Target: KLK3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KLK3 Tclin Prostate specific antigen (150 Activities)

Discover Target: KLK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LNCaP (8286 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Names and Identifiers

IUPAC Name	[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
INCHI	InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1
InChi Key	AKGOAAVLALZKCN-JSLVBRCRSA-N
Canonical SMILES	CCCC[C@@H](C(=O)N[C@@H](B(O)O)CCCBr)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)CO)CCC(=O)N
Isomeric SMILES	B([C@@H](CCCBr)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCN)(O)O
PubChem CID	71681016

Database links

PubChem CID	71681016
ChEMBL Ligand	CHEMBL2381669

Certificates

Certificate of Analysis(COA)

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References

1. Kostova MB, Rosen DM, Chen Y, Mease RC, Denmeade SR. (2013) Structural optimization, biological evaluation, and application of peptidomimetic prostate specific antigen inhibitors.. J Med Chem, 56 (11): (4224-35). [PMID:23692593]

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