BDBM50001758 CHEMBL3233259

SMILES: COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1

InChI Key: InChIKey=PSZYZEZKPQGGPA-QHCPKHFHSA-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 = 50001758   

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
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50001758 (CHEMBL3233259) Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 |r| Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.860	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA				J Med Chem 57: 3410-7 (2014) Article DOI: 10.1021/jm500092w BindingDB Entry DOI: 10.7270/Q25T3N1W
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50001758 (CHEMBL3233259) Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 |r| Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA				J Med Chem 57: 3410-7 (2014) Article DOI: 10.1021/jm500092w BindingDB Entry DOI: 10.7270/Q25T3N1W
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50001758 (CHEMBL3233259) Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 |r| Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of LAP binding to human alphavbeta6 integrin receptor after 1 hr by competitive solid-phase binding ELISA				J Med Chem 57: 3410-7 (2014) Article DOI: 10.1021/jm500092w BindingDB Entry DOI: 10.7270/Q25T3N1W
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50001758 (CHEMBL3233259) Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 |r| Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1	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	227	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to alphavbeta5 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA				J Med Chem 57: 3410-7 (2014) Article DOI: 10.1021/jm500092w BindingDB Entry DOI: 10.7270/Q25T3N1W
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50001758 (CHEMBL3233259) Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1 |r| Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA				J Med Chem 57: 3410-7 (2014) Article DOI: 10.1021/jm500092w BindingDB Entry DOI: 10.7270/Q25T3N1W
					More data for this Ligand-Target Pair