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BDBM19064 (2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-{[3,5-bis(trifluoromethyl)benzene]sulfonyl}pyrrolidin-2-yl]formamido}propanoic acid::prolyl-2,3-diaminopropionic acid (DAP) scaffold, 20

InChI string: InChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38)/t18-,19-/m0/s1

SMILES: OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=CDBWTGDLAMALKH-OALUTQOASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 19064   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha2beta1


(Homo sapiens (human))
BDBM19064
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-{[3,5-b...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38)/t18-,19-/m0/s1
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 39n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)

More data for this
Ligand-Target Pair