Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 473.6 BDBM50464107

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

Found 7 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))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BC...				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-8 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BC...				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/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	6.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins b...				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BC...				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-1 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BC...				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells by Q-patch assay				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50464107 (CHEMBL4240155) Show SMILES Cc1cc([nH]n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r| Show InChI InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<5.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Strathclyde Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay				J Med Chem 61: 8417-8443 (2018) Article DOI: 10.1021/acs.jmedchem.8b00959 BindingDB Entry DOI: 10.7270/Q24T6N25
					More data for this Ligand-Target Pair