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BDBM19074 (2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-acetamidobenzene)sulfonyl]pyrrolidin-2-yl]formamido}propanoic acid::prolyl-2,3-diaminopropionic acid (DAP) scaffold, 30

InChI string: InChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1

SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O

InChI Key: InChIKey=GHPLFHIXHHDDET-SFTDATJTSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 19074   
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))
BDBM19074
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-ace...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 131n/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