Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 492.6 BDBM50519164

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-V/beta-6 (Homo sapiens (Human))	BDBM50519164 (CHEMBL4446786) Show SMILES C[N+]1(C[C@@H](CC([O-])=O)c2cccc(c2)N2CCOCC2)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amin...				J Med Chem 62: 7543-7556 (2019) Article DOI: 10.1021/acs.jmedchem.9b00819 BindingDB Entry DOI: 10.7270/Q2S75KQH
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-8 (Homo sapiens (Human))	BDBM50519164 (CHEMBL4446786) Show SMILES C[N+]1(C[C@@H](CC([O-])=O)c2cccc(c2)N2CCOCC2)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amin...				J Med Chem 62: 7543-7556 (2019) Article DOI: 10.1021/acs.jmedchem.9b00819 BindingDB Entry DOI: 10.7270/Q2S75KQH
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50519164 (CHEMBL4446786) Show SMILES C[N+]1(C[C@@H](CC([O-])=O)c2cccc(c2)N2CCOCC2)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to human vitronectin incubat...				J Med Chem 62: 7543-7556 (2019) Article DOI: 10.1021/acs.jmedchem.9b00819 BindingDB Entry DOI: 10.7270/Q2S75KQH
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-1 (Homo sapiens (Human))	BDBM50519164 (CHEMBL4446786) Show SMILES C[N+]1(C[C@@H](CC([O-])=O)c2cccc(c2)N2CCOCC2)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	794	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amin...				J Med Chem 62: 7543-7556 (2019) Article DOI: 10.1021/acs.jmedchem.9b00819 BindingDB Entry DOI: 10.7270/Q2S75KQH
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50519164 (CHEMBL4446786) Show SMILES C[N+]1(C[C@@H](CC([O-])=O)c2cccc(c2)N2CCOCC2)CC[C@@H](CCc2ccc3CCCNc3n2)C1 |r| Show InChI InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amin...				J Med Chem 62: 7543-7556 (2019) Article DOI: 10.1021/acs.jmedchem.9b00819 BindingDB Entry DOI: 10.7270/Q2S75KQH
					More data for this Ligand-Target Pair