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BDBM50309084 (S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-cyanophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL601683

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12

InChI Key: InChIKey=IDUJCWSNHNVWRK-SLTKKEMYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50309084   
Target/Host
(Institution)
LigandTarget/Host
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 alpha-4


(Homo sapiens (Human))
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12 |r|
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12 |r|
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair