Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50003861   

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))	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82A mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease I84V mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82A mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease I84V mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease I50V mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease D30N mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease I50V mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease D30N mutant				J Med Chem 50: 4509-15 (2007) Article DOI: 10.1021/jm070482q BindingDB Entry DOI: 10.7270/Q21G0Q1W
					More data for this Ligand-Target Pair				3D Structure (crystal)