Compile Data Set for Download or QSAR

Found 54 hits Enz. Inhib. hit(s) with all data for entry = 50033490   

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-IIb/beta-3 (Homo sapiens (Human))	BDBM50346317 ((S)-3-(3-chloro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(Cl)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31ClN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/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	0.0230	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346319 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346317 ((S)-3-(3-chloro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(Cl)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31ClN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346319 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50318878 ((S)-3-(3-methoxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES COc1cc(ccc1N1CCC(CC1)NC1=NCCCN1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O |r,t:17| Show InChI InChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346318 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB 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
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346315 ((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346314 ((S)-3-(4-((S)-3-(1,4,5,6-tetrahydropyrimidin-2-yla...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30N6O5S2/c30-21(26-14-19(22(31)32)28-36(33,34)20-5-2-13-35-20)16-6-8-18(9-7-16)29-12-1-4-17(15-29)27-23-24-10-3-11-25-23/h2,5-9,13,17,19,28H,1,3-4,10-12,14-15H2,(H,26,30)(H,31,32)(H2,24,25,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346320 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346318 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346314 ((S)-3-(4-((S)-3-(1,4,5,6-tetrahydropyrimidin-2-yla...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30N6O5S2/c30-21(26-14-19(22(31)32)28-36(33,34)20-5-2-13-35-20)16-6-8-18(9-7-16)29-12-1-4-17(15-29)27-23-24-10-3-11-25-23/h2,5-9,13,17,19,28H,1,3-4,10-12,14-15H2,(H,26,30)(H,31,32)(H2,24,25,27)/t17-,19-/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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346322 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50318878 ((S)-3-(3-methoxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES COc1cc(ccc1N1CCC(CC1)NC1=NCCCN1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O |r,t:17| Show InChI InChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/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	0.440	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346316 ((S)-2-(phenylsulfonamido)-3-(4-((S)-3-(1,4,5,6-tet...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,7-12,19,22,30H,4-6,13-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t19-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346316 ((S)-2-(phenylsulfonamido)-3-(4-((S)-3-(1,4,5,6-tet...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,7-12,19,22,30H,4-6,13-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t19-,22-/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	0.560	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346321 ((S)-4-(N-(1-carboxy-2-(3-fluoro-4-(4-(1,4,5,6-tetr...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(cc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346315 ((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/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	0.780	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346320 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/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	0.940	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346322 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/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	0.980	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346321 ((S)-4-(N-(1-carboxy-2-(3-fluoro-4-(4-(1,4,5,6-tetr...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(cc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346323 ((S)-2-(phenylsulfonamido)-3-(4-(4-(1,4,5,6-tetrahy...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50346323 ((S)-2-(phenylsulfonamido)-3-(4-(4-(1,4,5,6-tetrahy...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alpha2bbeta3 integrin receptor				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346315 ((S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimi...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1F)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-21-14-18(32-13-4-6-17(16-32)30-25-27-11-5-12-28-25)9-10-20(21)23(33)29-15-22(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,17,22,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346316 ((S)-2-(phenylsulfonamido)-3-(4-((S)-3-(1,4,5,6-tet...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,7-12,19,22,30H,4-6,13-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t19-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346318 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31FN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346314 ((S)-3-(4-((S)-3-(1,4,5,6-tetrahydropyrimidin-2-yla...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30N6O5S2/c30-21(26-14-19(22(31)32)28-36(33,34)20-5-2-13-35-20)16-6-8-18(9-7-16)29-12-1-4-17(15-29)27-23-24-10-3-11-25-23/h2,5-9,13,17,19,28H,1,3-4,10-12,14-15H2,(H,26,30)(H,31,32)(H2,24,25,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346319 ((S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50346324 (2-(4-((4-(biphenyl-4-yl)thiophene-2-carboxamido)me...) Show SMILES OC(=O)Cc1ccc(CNC(=O)c2cc(cs2)-c2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C26H21NO3S/c28-25(29)14-18-6-8-19(9-7-18)16-27-26(30)24-15-23(17-31-24)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h1-13,15,17H,14,16H2,(H,27,30)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of MMP12				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346317 ((S)-3-(3-chloro-4-(4-(1,4,5,6-tetrahydropyrimidin-...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(Cl)c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H31ClN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50346325 (2-(4-((4-(2'-hydroxybiphenyl-4-yl)thiophene-2-carb...) Show SMILES OC(=O)Cc1ccc(CNC(=O)c2cc(cs2)-c2ccc(cc2)-c2ccccc2O)cc1 Show InChI InChI=1S/C26H21NO4S/c28-23-4-2-1-3-22(23)20-11-9-19(10-12-20)21-14-24(32-16-21)26(31)27-15-18-7-5-17(6-8-18)13-25(29)30/h1-12,14,16,28H,13,15H2,(H,27,31)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of MMP12				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50318878 ((S)-3-(3-methoxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES COc1cc(ccc1N1CCC(CC1)NC1=NCCCN1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O |r,t:17| Show InChI InChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346323 ((S)-2-(phenylsulfonamido)-3-(4-(4-(1,4,5,6-tetrahy...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346320 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346322 ((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(-[#8])c1)-[#7]S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50346321 ((S)-4-(N-(1-carboxy-2-(3-fluoro-4-(4-(1,4,5,6-tetr...) Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(cc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310358 (3-(2'-Methylphenyl)-1H-naphtho[2,1-b]pyran-1-one |...) Show SMILES Cc1ccccc1-c1cc(=O)c2c(ccc3ccccc23)o1 Show InChI InChI=1S/C20H14O2/c1-13-6-2-4-8-15(13)19-12-17(21)20-16-9-5-3-7-14(16)10-11-18(20)22-19/h2-12H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310359 (3-(2',6'-Dimethylphenyl)-1H-naphtho[2,1-b]pyran-1-...) Show SMILES Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc23)o1 Show InChI InChI=1S/C21H16O2/c1-13-6-5-7-14(2)20(13)19-12-17(22)21-16-9-4-3-8-15(16)10-11-18(21)23-19/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310360 (3-(2'-Fluorophenyl)-1H-naphtho[2,1-b]pyran-1-one |...) Show SMILES Fc1ccccc1-c1cc(=O)c2c(ccc3ccccc23)o1 Show InChI InChI=1S/C19H11FO2/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310361 (3-(2',6'-Difluorophenyl)-1H-naphtho[2,1-b]pyran-1-...) Show SMILES Fc1cccc(F)c1-c1cc(=O)c2c(ccc3ccccc23)o1 Show InChI InChI=1S/C19H10F2O2/c20-13-6-3-7-14(21)19(13)17-10-15(22)18-12-5-2-1-4-11(12)8-9-16(18)23-17/h1-10H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310362 (3-(2'-Methoxyphenyl)-1H-naphtho[2,1-b]pyran-1-one ...) Show SMILES COc1ccccc1-c1cc(=O)c2c(ccc3ccccc23)o1 Show InChI InChI=1S/C20H14O3/c1-22-17-9-5-4-8-15(17)19-12-16(21)20-14-7-3-2-6-13(14)10-11-18(20)23-19/h2-12H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	270	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50310363 (3-(2'-Pyridinyl)-1H-naphtho[2,1-b]pyran-1-one | CH...) Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccccn1 Show InChI InChI=1S/C18H11NO2/c20-15-11-17(14-7-3-4-10-19-14)21-16-9-8-12-5-1-2-6-13(12)18(15)16/h1-11H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	450	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50311791 (4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-8-18(16-4-6-17(7-5-16)25(33)34)13-19(23)15-31-24(32)21-10-9-20(14-22(21)27)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50311792 (4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50311795 (4'-butoxy-2-fluoro-3'-((2-fluoro-4-(trifluoromethy...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C26H22F5NO4/c1-2-3-10-36-23-9-5-15(19-7-4-16(25(34)35)12-21(19)27)11-17(23)14-32-24(33)20-8-6-18(13-22(20)28)26(29,30)31/h4-9,11-13H,2-3,10,14H2,1H3,(H,32,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	53	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50311793 (4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C26H23F4NO4/c1-2-3-11-35-23-10-7-17(16-5-4-6-18(12-16)25(33)34)13-19(23)15-31-24(32)21-9-8-20(14-22(21)27)26(28,29)30/h4-10,12-14H,2-3,11,15H2,1H3,(H,31,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	29	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50311788 (4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(C(O)=O)c1C Show InChI InChI=1S/C27H25F4NO4/c1-3-4-12-36-24-11-8-17(20-6-5-7-21(16(20)2)26(34)35)13-18(24)15-32-25(33)22-10-9-19(14-23(22)28)27(29,30)31/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,32,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50327102 (4'-Butoxy-2,6-difluoro-3'-{[2-fluoro-4-(trifluorom...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1c(F)ccc(C(O)=O)c1F Show InChI InChI=1S/C26H21F6NO4/c1-2-3-10-37-21-9-4-14(22-19(27)8-7-18(23(22)29)25(35)36)11-15(21)13-33-24(34)17-6-5-16(12-20(17)28)26(30,31)32/h4-9,11-12H,2-3,10,13H2,1H3,(H,33,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.70	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50327101 (5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cncc(c1)C(O)=O Show InChI InChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(H,31,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50327103 (5-(4-Butoxy-3-{[2-fluoro-4-(trifluoromethyl)phenyl...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1c(C)ncc(C(O)=O)c1C Show InChI InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	76	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Partial agonist activity at PPARdelta				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50311793 (4'-butoxy-3'-((2-fluoro-4-(trifluoromethyl)benzami...) Show SMILES CCCCOc1ccc(cc1CNC(=O)c1ccc(cc1F)C(F)(F)F)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C26H23F4NO4/c1-2-3-11-35-23-10-7-17(16-5-4-6-18(12-16)25(33)34)13-19(23)15-31-24(32)21-9-8-20(14-22(21)27)26(28,29)30/h4-10,12-14H,2-3,11,15H2,1H3,(H,31,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	790	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Agonist activity at PPARalpha				J Med Chem 54: 1539-54 (2011) Article DOI: 10.1021/jm101356p BindingDB Entry DOI: 10.7270/Q27S7P30
					More data for this Ligand-Target Pair

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