Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50013150   

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)	BDBM50127171 (CHEMBL299578 | N-{3-[(4-Amino-benzenesulfonyl)-iso...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C34H42N4O7S3/c1-24(2)21-38(48(44,45)30-17-14-28(35)15-18-30)22-33(39)31(19-25-9-5-4-6-10-25)36-34(40)32(37-47(3,42)43)23-46(41)29-16-13-26-11-7-8-12-27(26)20-29/h4-18,20,24,31-33,37,39H,19,21-23,35H2,1-3H3,(H,36,40)/t31-,32+,33+,46?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 protease				J Med Chem 46: 1764-8 (2003) Article DOI: 10.1021/jm020537i BindingDB Entry DOI: 10.7270/Q2805218
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM810 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 protease				J Med Chem 46: 1764-8 (2003) Article DOI: 10.1021/jm020537i BindingDB Entry DOI: 10.7270/Q2805218
					More data for this Ligand-Target Pair
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 Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 protease				J Med Chem 46: 1764-8 (2003) Article DOI: 10.1021/jm020537i BindingDB Entry DOI: 10.7270/Q2805218
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 protease				J Med Chem 46: 1764-8 (2003) Article DOI: 10.1021/jm020537i BindingDB Entry DOI: 10.7270/Q2805218
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50127172 (4-Amino-N-[3-benzyl-2-hydroxy-6-methanesulfonylami...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)C=C[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C35H43N3O6S3/c1-26(2)23-38(47(43,44)34-19-15-31(36)16-20-34)24-35(39)30(21-27-9-5-4-6-10-27)13-17-32(37-46(3,41)42)25-45(40)33-18-14-28-11-7-8-12-29(28)22-33/h4-20,22,26,30,32,35,37,39H,21,23-25,36H2,1-3H3/t30-,32-,35+,45?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 protease				J Med Chem 46: 1764-8 (2003) Article DOI: 10.1021/jm020537i BindingDB Entry DOI: 10.7270/Q2805218
					More data for this Ligand-Target Pair