Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50034987   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069005 ((5R,7S)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069010 ((5S,7S)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069009 ((2R,4S)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@]1(O)CCO[C@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069007 ((5R,7R)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069002 ((2S,4R)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@@]1(O)CCO[C@@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069003 ((2R,4R)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@@]1(O)CCO[C@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069004 ((2S,4S)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@]1(O)CCO[C@@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069006 (8-Oxa-spiro[4.5]decane-7-carboxylic acid {(1S,2R)-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CC2(CCCC2)CCO1 Show InChI InChI=1S/C31H44N2O6S/c1-23(2)21-33(40(36,37)26-13-11-25(38-3)12-14-26)22-28(34)27(19-24-9-5-4-6-10-24)32-30(35)29-20-31(17-18-39-29)15-7-8-16-31/h4-6,9-14,23,27-29,34H,7-8,15-22H2,1-3H3,(H,32,35)/t27-,28+,29?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069001 ((5S,7R)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair