Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50012168   

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)	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Université de la Méditerranée Curated by ChEMBL					Assay Description Concentration required to inhibit HIV-1 protease cleavage by 50%.				J Med Chem 45: 3321-4 (2002) BindingDB Entry DOI: 10.7270/Q2VQ3211
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50115670 (CHEMBL115329 | {3-[(4-Amino-benzenesulfonyl)-isobu...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C24H33N3O6S2/c1-17(2)14-27(35(30,31)21-10-8-18(25)9-11-21)15-22(28)23(34-20-6-4-3-5-7-20)26-24(29)33-19-12-13-32-16-19/h3-11,17,19,22-23,28H,12-16,25H2,1-2H3,(H,26,29)/t19-,22-,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de la Méditerranée Curated by ChEMBL					Assay Description Concentration required to inhibit HIV-1 protease cleavage by 50%.				J Med Chem 45: 3321-4 (2002) BindingDB Entry DOI: 10.7270/Q2VQ3211
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50115673 (CHEMBL324319 | {3-[(4-Amino-benzenesulfonyl)-isobu...) Show SMILES CC(C)CN(C[C@H](O)[C@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C24H33N3O6S2/c1-17(2)14-27(35(30,31)21-10-8-18(25)9-11-21)15-22(28)23(34-20-6-4-3-5-7-20)26-24(29)33-19-12-13-32-16-19/h3-11,17,19,22-23,28H,12-16,25H2,1-2H3,(H,26,29)/t19-,22+,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de la Méditerranée Curated by ChEMBL					Assay Description Concentration required to inhibit HIV-1 protease cleavage by 50%.				J Med Chem 45: 3321-4 (2002) BindingDB Entry DOI: 10.7270/Q2VQ3211
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50115671 (CHEMBL112703 | {3-[(4-Amino-benzenesulfonyl)-isobu...) Show SMILES CC(C)CN(C[C@H](O)[C@@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C24H33N3O6S2/c1-17(2)14-27(35(30,31)21-10-8-18(25)9-11-21)15-22(28)23(34-20-6-4-3-5-7-20)26-24(29)33-19-12-13-32-16-19/h3-11,17,19,22-23,28H,12-16,25H2,1-2H3,(H,26,29)/t19-,22+,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de la Méditerranée Curated by ChEMBL					Assay Description Concentration required to inhibit HIV-1 protease cleavage by 50%.				J Med Chem 45: 3321-4 (2002) BindingDB Entry DOI: 10.7270/Q2VQ3211
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50115672 (CHEMBL113559 | {3-[(4-Amino-benzenesulfonyl)-isobu...) Show SMILES CC(C)CN(C[C@@H](O)[C@@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C24H33N3O6S2/c1-17(2)14-27(35(30,31)21-10-8-18(25)9-11-21)15-22(28)23(34-20-6-4-3-5-7-20)26-24(29)33-19-12-13-32-16-19/h3-11,17,19,22-23,28H,12-16,25H2,1-2H3,(H,26,29)/t19-,22-,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
Université de la Méditerranée Curated by ChEMBL					Assay Description Concentration required to inhibit HIV-1 protease cleavage by 50%.				J Med Chem 45: 3321-4 (2002) BindingDB Entry DOI: 10.7270/Q2VQ3211
					More data for this Ligand-Target Pair