Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50013102   

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-5 (Homo sapiens (Human))	BDBM50126595 (3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1 Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126595 (3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1 Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta5 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50078714 (CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...) Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12 Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50078714 (CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...) Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12 Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaIIb-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50126594 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126597 (4-{4-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-pheny...) Show SMILES CNc1cccc(CCOc2ccc(C[C@@H](CC(O)=O)c3ccccc3)cc2)n1 Show InChI InChI=1S/C24H26N2O3/c1-25-23-9-5-8-21(26-23)14-15-29-22-12-10-18(11-13-22)16-20(17-24(27)28)19-6-3-2-4-7-19/h2-13,20H,14-17H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126596 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126594 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta5 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126598 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)C[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50078714 (CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...) Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12 Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaIIb-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50126594 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50126595 (3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1 Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta5 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126595 (3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1 Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50078714 (CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...) Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12 Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126597 (4-{4-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-pheny...) Show SMILES CNc1cccc(CCOc2ccc(C[C@@H](CC(O)=O)c3ccccc3)cc2)n1 Show InChI InChI=1S/C24H26N2O3/c1-25-23-9-5-8-21(26-23)14-15-29-22-12-10-18(11-13-22)16-20(17-24(27)28)19-6-3-2-4-7-19/h2-13,20H,14-17H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaIIb-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126596 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity for alphaV-beta3 vitronectin receptor				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50126594 (3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...) Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HEK 293 cell adhesion to vitronectin by human alphaV-beta3 integrin				Bioorg Med Chem Lett 13: 1483-6 (2003) BindingDB Entry DOI: 10.7270/Q2FN15K8
					More data for this Ligand-Target Pair