Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50037902   

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))	BDBM50166693 (3-Pyridin-3-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]na...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C26H26N4O3/c31-25(32)16-24(20-4-1-11-27-17-20)30-13-9-19-15-22(7-8-23(19)30)33-14-10-21-6-5-18-3-2-12-28-26(18)29-21/h1,4-9,11,13,15,17,24H,2-3,10,12,14,16H2,(H,28,29)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50166693 (3-Pyridin-3-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]na...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C26H26N4O3/c31-25(32)16-24(20-4-1-11-27-17-20)30-13-9-19-15-22(7-8-23(19)30)33-14-10-21-6-5-18-3-2-12-28-26(18)29-21/h1,4-9,11,13,15,17,24H,2-3,10,12,14,16H2,(H,28,29)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50166678 (3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(5,6,7,8-tetrahydr...) Show SMILES OC(=O)CC(c1ccc2OCOc2c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H27N3O5/c32-27(33)16-24(19-4-8-25-26(15-19)36-17-35-25)31-12-9-20-14-22(6-7-23(20)31)34-13-10-21-5-3-18-2-1-11-29-28(18)30-21/h3-9,12,14-15,24H,1-2,10-11,13,16-17H2,(H,29,30)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50201116 (3-(3-pyridyl)-3-[4-[2-(5,6,7,8-tetrahydro[1,8]naph...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2c(CCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C26H26N4O2/c31-25(32)16-24(20-6-2-13-27-17-20)30-15-12-22-18(4-1-7-23(22)30)8-10-21-11-9-19-5-3-14-28-26(19)29-21/h1-2,4,6-7,9,11-13,15,17,24H,3,5,8,10,14,16H2,(H,28,29)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50166678 (3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(5,6,7,8-tetrahydr...) Show SMILES OC(=O)CC(c1ccc2OCOc2c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H27N3O5/c32-27(33)16-24(19-4-8-25-26(15-19)36-17-35-25)31-12-9-20-14-22(6-7-23(20)31)34-13-10-21-5-3-18-2-1-11-29-28(18)30-21/h3-9,12,14-15,24H,1-2,10-11,13,16-17H2,(H,29,30)(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50166691 (3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H27N3O3/c31-26(32)18-25(19-5-2-1-3-6-19)30-15-12-21-17-23(10-11-24(21)30)33-16-13-22-9-8-20-7-4-14-28-27(20)29-22/h1-3,5-6,8-12,15,17,25H,4,7,13-14,16,18H2,(H,28,29)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50235980 (2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...) Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB 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
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50201118 (3-phenyl-3-(4-(2-(5,6,7,8-tetrahydro-1,8-naphthyri...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2c(CCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C27H27N3O2/c31-26(32)18-25(20-6-2-1-3-7-20)30-17-15-23-19(8-4-10-24(23)30)11-13-22-14-12-21-9-5-16-28-27(21)29-22/h1-4,6-8,10,12,14-15,17,25H,5,9,11,13,16,18H2,(H,28,29)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50201116 (3-(3-pyridyl)-3-[4-[2-(5,6,7,8-tetrahydro[1,8]naph...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2c(CCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C26H26N4O2/c31-25(32)16-24(20-6-2-13-27-17-20)30-15-12-22-18(4-1-7-23(22)30)8-10-21-11-9-19-5-3-14-28-26(19)29-21/h1-2,4,6-7,9,11-13,15,17,24H,3,5,8,10,14,16H2,(H,28,29)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50166691 (3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H27N3O3/c31-26(32)18-25(19-5-2-1-3-6-19)30-15-12-21-17-23(10-11-24(21)30)33-16-13-22-9-8-20-7-4-14-28-27(20)29-22/h1-3,5-6,8-12,15,17,25H,4,7,13-14,16,18H2,(H,28,29)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50201118 (3-phenyl-3-(4-(2-(5,6,7,8-tetrahydro-1,8-naphthyri...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2c(CCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C27H27N3O2/c31-26(32)18-25(20-6-2-1-3-7-20)30-17-15-23-19(8-4-10-24(23)30)11-13-22-14-12-21-9-5-16-28-27(21)29-22/h1-4,6-8,10,12,14-15,17,25H,5,9,11,13,16,18H2,(H,28,29)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50235980 (2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...) Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50201117 (3-(pyridin-3-yl)-3-(4-((5,6,7,8-tetrahydro-1,8-nap...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2c(NCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C25H25N5O2/c31-24(32)14-23(18-5-2-11-26-15-18)30-13-10-20-21(6-1-7-22(20)30)28-16-19-9-8-17-4-3-12-27-25(17)29-19/h1-2,5-11,13,15,23,28H,3-4,12,14,16H2,(H,27,29)(H,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50201117 (3-(pyridin-3-yl)-3-(4-((5,6,7,8-tetrahydro-1,8-nap...) Show SMILES OC(=O)CC(c1cccnc1)n1ccc2c(NCc3ccc4CCCNc4n3)cccc12 |w:4.3| Show InChI InChI=1S/C25H25N5O2/c31-24(32)14-23(18-5-2-11-26-15-18)30-13-10-20-21(6-1-7-22(20)30)28-16-19-9-8-17-4-3-12-27-25(17)29-19/h1-2,5-11,13,15,23,28H,3-4,12,14,16H2,(H,27,29)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50201115 (3-phenyl-3-(5-(3-(5,6,7,8-tetrahydro-1,8-naphthyri...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4CCCNc4n3)ccc12 |w:4.3| Show InChI InChI=1S/C28H29N3O2/c32-27(33)19-26(21-7-2-1-3-8-21)31-17-15-23-18-20(11-14-25(23)31)6-4-10-24-13-12-22-9-5-16-29-28(22)30-24/h1-3,7-8,11-15,17-18,26H,4-6,9-10,16,19H2,(H,29,30)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50201115 (3-phenyl-3-(5-(3-(5,6,7,8-tetrahydro-1,8-naphthyri...) Show SMILES OC(=O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4CCCNc4n3)ccc12 |w:4.3| Show InChI InChI=1S/C28H29N3O2/c32-27(33)19-26(21-7-2-1-3-8-21)31-17-15-23-18-20(11-14-25(23)31)6-4-10-24-13-12-22-9-5-16-29-28(22)30-24/h1-3,7-8,11-15,17-18,26H,4-6,9-10,16,19H2,(H,29,30)(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay				Eur J Med Chem 42: 334-43 (2007) Article DOI: 10.1016/j.ejmech.2006.10.015 BindingDB Entry DOI: 10.7270/Q21J9BKM
					More data for this Ligand-Target Pair