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BDBM50120523 (7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid::CHEMBL113063

SMILES: OC(=O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc12

InChI Key: InChIKey=RQMPMSIEFFKLGD-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50120523   
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50120523
PNG
((7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc12 |c:25|
Show InChI InChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Displacement of vitronectin from human integrin alphaV-beta5


Bioorg Med Chem Lett 12: 3291-6 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50120523
PNG
((7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc12 |c:25|
Show InChI InChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Displacement of fibrinogen from Human integrin alphaIIb-beta3


Bioorg Med Chem Lett 12: 3291-6 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50120523
PNG
((7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc12 |c:25|
Show InChI InChI=1S/C25H28N4O3/c30-23(10-5-13-26-25-28-21-8-3-4-9-22(21)29-25)27-16-17-11-12-18-6-1-2-7-20(18)19(14-17)15-24(31)32/h1-4,6-9,11,19H,5,10,12-16H2,(H,27,30)(H,31,32)(H2,26,28,29)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Displacement of vitronectin from human integrin alphaV-beta5


Bioorg Med Chem Lett 12: 3291-6 (2002)


BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair