Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50005776   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494401 (CHEMBL3086265) Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C |r| Show InChI InChI=1S/C33H48BrN5O6/c1-22(2)26(28(40)35-6)36-30(42)33(44,20-23-12-9-8-10-13-23)18-11-19-39(21-24-14-16-25(34)17-15-24)38-29(41)27(32(3,4)5)37-31(43)45-7/h8-10,12-17,22,26-27,44H,11,18-21H2,1-7H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27+,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494410 (CHEMBL3086263) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc1ccc(Br)cc1)C(C)(C)C |r,c:21| Show InChI InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494402 (CHEMBL3086264) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)(C)C)cc2)Cc1ccc(Br)cc1)C(C)(C)C |r,c:21| Show InChI InChI=1S/C37H52BrN5O6/c1-35(2,3)29-31(44)39-21-9-8-11-25-12-14-26(15-13-25)23-37(48,33(46)40-29)20-10-22-43(24-27-16-18-28(38)19-17-27)42-32(45)30(36(4,5)6)41-34(47)49-7/h8-9,12-19,29-30,48H,10-11,20-24H2,1-7H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/b9-8-/t29-,30-,37-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494409 (CHEMBL3086262) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)\C=C/CNC(=O)[C@@H](NC1=O)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r,c:23| Show InChI InChI=1S/C36H50BrN5O6/c1-34(2,3)28-30(43)38-20-8-10-24-11-13-25(14-12-24)22-36(47,32(45)39-28)19-9-21-42(23-26-15-17-27(37)18-16-26)41-31(44)29(35(4,5)6)40-33(46)48-7/h8,10-18,28-29,47H,9,19-23H2,1-7H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b10-8-/t28-,29-,36-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494406 (CHEMBL3086253) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(Br)cc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C36H51Br2N5O6/c1-9-20-39-30(44)28(34(2,3)4)40-32(46)36(48,22-24-11-15-26(37)16-12-24)19-10-21-43(23-25-13-17-27(38)18-14-25)42-31(45)29(35(5,6)7)41-33(47)49-8/h9,11-18,28-29,48H,1,10,19-23H2,2-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t28-,29-,36-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494412 (CHEMBL3086252) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C35H49Br2N5O6/c1-8-19-38-30(43)28(23(2)3)39-32(45)35(47,21-24-10-14-26(36)15-11-24)18-9-20-42(22-25-12-16-27(37)17-13-25)41-31(44)29(34(4,5)6)40-33(46)48-7/h8,10-17,23,28-29,47H,1,9,18-22H2,2-7H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29+,35+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494411 (CHEMBL3086254) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(C=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C37H52BrN5O6/c1-9-21-39-32(44)30(25(3)4)40-34(46)37(48,23-27-14-12-26(10-2)13-15-27)20-11-22-43(24-28-16-18-29(38)19-17-28)42-33(45)31(36(5,6)7)41-35(47)49-8/h9-10,12-19,25,30-31,48H,1-2,11,20-24H2,3-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31+,37+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494405 (CHEMBL3086255) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(C=C)cc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C38H54BrN5O6/c1-10-22-40-32(45)30(36(3,4)5)41-34(47)38(49,24-27-15-13-26(11-2)14-16-27)21-12-23-44(25-28-17-19-29(39)20-18-28)43-33(46)31(37(6,7)8)42-35(48)50-9/h10-11,13-20,30-31,49H,1-2,12,21-25H2,3-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t30-,31-,38-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494407 (CHEMBL3086256) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C38H54BrN5O6/c1-9-12-27-13-15-28(16-14-27)24-38(49,35(47)41-31(26(3)4)33(45)40-22-10-2)21-11-23-44(25-29-17-19-30(39)20-18-29)43-34(46)32(37(5,6)7)42-36(48)50-8/h9-10,13-20,26,31-32,49H,1-2,11-12,21-25H2,3-8H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t31-,32+,38+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494413 (CHEMBL3086257) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C39H56BrN5O6/c1-10-13-27-14-16-28(17-15-27)25-39(50,35(48)42-31(37(3,4)5)33(46)41-23-11-2)22-12-24-45(26-29-18-20-30(40)21-19-29)44-34(47)32(38(6,7)8)43-36(49)51-9/h10-11,14-21,31-32,50H,1-2,12-13,22-26H2,3-9H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/t31-,32-,39-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494403 (CHEMBL3086261) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccc(C=C)cc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C38H54BrN5O6/c1-10-22-40-32(45)30(36(3,4)5)41-34(47)38(49,24-27-15-13-26(11-2)14-16-27)21-12-23-44(25-28-17-19-29(39)20-18-28)43-33(46)31(37(6,7)8)42-35(48)50-9/h10-11,13-20,30-31,49H,1-2,12,21-25H2,3-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t30-,31-,38+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494404 (CHEMBL3086260) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccc(C=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C37H52BrN5O6/c1-9-21-39-32(44)30(25(3)4)40-34(46)37(48,23-27-14-12-26(10-2)13-15-27)20-11-22-43(24-28-16-18-29(38)19-17-28)42-33(45)31(36(5,6)7)41-35(47)49-8/h9-10,12-19,25,30-31,48H,1-2,11,20-24H2,3-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31+,37-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494400 (CHEMBL3086259) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccc(Br)cc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C36H51Br2N5O6/c1-9-20-39-30(44)28(34(2,3)4)40-32(46)36(48,22-24-11-15-26(37)16-12-24)19-10-21-43(23-25-13-17-27(38)18-14-25)42-31(45)29(35(5,6)7)41-33(47)49-8/h9,11-18,28-29,48H,1,10,19-23H2,2-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t28-,29-,36+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50494408 (CHEMBL3086258) Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r| Show InChI InChI=1S/C35H49Br2N5O6/c1-8-19-38-30(43)28(23(2)3)39-32(45)35(47,21-24-10-14-26(36)15-11-24)18-9-20-42(22-25-12-16-27(37)17-13-25)41-31(44)29(34(4,5)6)40-33(46)48-7/h8,10-17,23,28-29,47H,1,9,18-22H2,2-7H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29+,35-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay				J Med Chem 56: 8999-9007 (2013) Article DOI: 10.1021/jm400811d BindingDB Entry DOI: 10.7270/Q2571FZW
					More data for this Ligand-Target Pair