BDBM50120516 (7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid::CHEMBL113853

SMILES: OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12

InChI Key: InChIKey=LTTIHWWYCLBIKC-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50120516   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50120516 ((7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6...) Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12 |c:21| Show InChI InChI=1S/C23H27N3O3/c27-22(9-5-13-25-21-8-3-4-12-24-21)26-16-17-10-11-18-6-1-2-7-20(18)19(14-17)15-23(28)29/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H,24,25)(H,26,27)(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/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
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50120516 ((7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6...) Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12 |c:21| Show InChI InChI=1S/C23H27N3O3/c27-22(9-5-13-25-21-8-3-4-12-24-21)26-16-17-10-11-18-6-1-2-7-20(18)19(14-17)15-23(28)29/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H,24,25)(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.36E+3	n/a	n/a	n/a	n/a	n/a	n/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-V/beta-5 (Homo sapiens (Human))	BDBM50120516 ((7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6...) Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12 |c:21| Show InChI InChI=1S/C23H27N3O3/c27-22(9-5-13-25-21-8-3-4-12-24-21)26-16-17-10-11-18-6-1-2-7-20(18)19(14-17)15-23(28)29/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H,24,25)(H,26,27)(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Bradford Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA				J Med Chem 57: 6301-15 (2014) Article DOI: 10.1021/jm5000547 BindingDB Entry DOI: 10.7270/Q2NS0XW8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50120516 ((7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6...) Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12 |c:21| Show InChI InChI=1S/C23H27N3O3/c27-22(9-5-13-25-21-8-3-4-12-24-21)26-16-17-10-11-18-6-1-2-7-20(18)19(14-17)15-23(28)29/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H,24,25)(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of Bradford Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA				J Med Chem 57: 6301-15 (2014) Article DOI: 10.1021/jm5000547 BindingDB Entry DOI: 10.7270/Q2NS0XW8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50120516 ((7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6...) Show SMILES OC(=O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc12 |c:21| Show InChI InChI=1S/C23H27N3O3/c27-22(9-5-13-25-21-8-3-4-12-24-21)26-16-17-10-11-18-6-1-2-7-20(18)19(14-17)15-23(28)29/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H,24,25)(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/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