Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50008605   

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))	BDBM50520752 (CHEMBL4474261) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520751 (CHEMBL4473891) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520749 (CHEMBL4459250) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520742 (CHEMBL4526105) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520745 (CHEMBL4444395) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33+,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520747 (CHEMBL4532723) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520750 (CHEMBL4452621) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520743 (CHEMBL4444545) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520746 (CHEMBL4569180) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](N)CCS2(=O)=O |r| Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29+/m0/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
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520744 (CHEMBL4444772) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](N)c2c1 |r| Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30+,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520748 (CHEMBL4588251) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](N)CCS2(=O)=O |r| Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28+,29-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50520741 (CHEMBL4561948) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r| Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay				Eur J Med Chem 160: 171-182 (2018) Article DOI: 10.1016/j.ejmech.2018.09.046 BindingDB Entry DOI: 10.7270/Q2320098
					More data for this Ligand-Target Pair