BindingDB logo
myBDB logout

BDBM50120518 (7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid::CHEMBL111401

SMILES: OC(=O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc12

InChI Key: InChIKey=HXARURWAKJJNNF-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 = 50120518   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50120518
PNG
((7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc12
Show InChI InChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/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)


Article DOI: 10.1016/s0960-894x(02)00696-0
BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50120518
PNG
((7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc12
Show InChI InChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.900n/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)


Article DOI: 10.1016/s0960-894x(02)00696-0
BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50120518
PNG
((7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc12
Show InChI InChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30)
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70n/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)


Article DOI: 10.1016/s0960-894x(02)00696-0
BindingDB Entry DOI: 10.7270/Q2TX3DRB
More data for this
Ligand-Target Pair