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BDBM50120520 (7-{[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid::CHEMBL327102

SMILES: OC(=O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc12

InChI Key: InChIKey=BCDVKMOAMMODMM-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 = 50120520   
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-IIb/beta-3


(Homo sapiens (Human))
BDBM50120520
PNG
((7-{[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc12 |c:20,t:15|
Show InChI InChI=1S/C21H28N4O3/c26-19(6-3-9-22-21-23-10-11-24-21)25-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(27)28/h1-2,4-5,7,17H,3,6,8-14H2,(H,25,26)(H,27,28)(H2,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 110n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Displacement of vitronectin from Human integrin alphaV-beta3


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


BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50120520
PNG
((7-{[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc12 |c:20,t:15|
Show InChI InChI=1S/C21H28N4O3/c26-19(6-3-9-22-21-23-10-11-24-21)25-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(27)28/h1-2,4-5,7,17H,3,6,8-14H2,(H,25,26)(H,27,28)(H2,22,23,24)
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 0.200n/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))
BDBM50120520
PNG
((7-{[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc12 |c:20,t:15|
Show InChI InChI=1S/C21H28N4O3/c26-19(6-3-9-22-21-23-10-11-24-21)25-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(27)28/h1-2,4-5,7,17H,3,6,8-14H2,(H,25,26)(H,27,28)(H2,22,23,24)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/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