Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50028765   

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-4 (Homo sapiens (Human))	BDBM50258536 (CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1 |r| Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50258532 (CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1 |r| Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50258534 (CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1 |r| Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50258535 (CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1 |r| Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50258531 (CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...) Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50258530 ((S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(7-2-8-35(27)42(40,41)19-11-16(28)10-17(29)12-19)26(39)34-22(25(37)38)9-15-3-5-18(6-4-15)33-24(36)23-20(30)13-32-14-21(23)31/h3-6,10-14,22H,2,7-9H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t22-,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair