Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50007889   

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)	BDBM50214385 (CHEMBL316681) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]c(O)nc3c2)C(=O)N(Cc2ccc3[nH]c(O)nc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O5/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)38-33(44)36-25)35(46)41(30(32(31)43)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)39-34(45)37-26/h1-16,29-32,42-43H,17-20H2,(H2,36,38,44)(H2,37,39,45)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and...				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073223 (CHEMBL73240) Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(N)c5c4)C3=O)cc12 Show InChI InChI=1S/C41H60N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-13,15,25-27,29,33-36,48H,14,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t29?,33-,34-,35+,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM161 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069033 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(...) Show SMILES CNc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(NC)c5c4)C3=O)cc12 Show InChI InChI=1S/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069029 ((4R,5S,6S,7R)-4,7-Dibenzyl-1,3-bis-(3-ethylamino-1...) Show SMILES CCNc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(NCC)c5c4)C3=O)cc12 Show InChI InChI=1S/C39H44N8O3/c1-3-40-37-29-19-27(15-17-31(29)42-44-37)23-46-33(21-25-11-7-5-8-12-25)35(48)36(49)34(22-26-13-9-6-10-14-26)47(39(46)50)24-28-16-18-32-30(20-28)38(41-4-2)45-43-32/h5-20,33-36,48-49H,3-4,21-24H2,1-2H3,(H2,40,42,44)(H2,41,43,45)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069030 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(...) Show SMILES CC(C)Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(NC(C)C)c5c4)C3=O)cc12 Show InChI InChI=1S/C41H48N8O3/c1-25(2)42-39-31-19-29(15-17-33(31)44-46-39)23-48-35(21-27-11-7-5-8-12-27)37(50)38(51)36(22-28-13-9-6-10-14-28)49(41(48)52)24-30-16-18-34-32(20-30)40(47-45-34)43-26(3)4/h5-20,25-26,35-38,50-51H,21-24H2,1-4H3,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069028 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(...) Show SMILES CCCNc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(NCCC)c5c4)C3=O)cc12 Show InChI InChI=1S/C41H48N8O3/c1-3-19-42-39-31-21-29(15-17-33(31)44-46-39)25-48-35(23-27-11-7-5-8-12-27)37(50)38(51)36(24-28-13-9-6-10-14-28)49(41(48)52)26-30-16-18-34-32(22-30)40(47-45-34)43-20-4-2/h5-18,21-22,35-38,50-51H,3-4,19-20,23-26H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069032 ((4R,5S,6S,7R)-4,7-Dibenzyl-1,3-bis-[3-(cyclopropyl...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(NCC4CC4)c3c2)C(=O)N(Cc2ccc3[nH]nc(NCC4CC4)c3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C43H48N8O3/c52-39-37(21-27-7-3-1-4-8-27)50(25-31-15-17-35-33(19-31)41(48-46-35)44-23-29-11-12-29)43(54)51(38(40(39)53)22-28-9-5-2-6-10-28)26-32-16-18-36-34(20-32)42(49-47-36)45-24-30-13-14-30/h1-10,15-20,29-30,37-40,52-53H,11-14,21-26H2,(H2,44,46,48)(H2,45,47,49)/t37-,38-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069031 ((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N4CCCC4)c3c2)C(=O)N(Cc2ccc3[nH]nc(N4CCCC4)c3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C43H48N8O3/c52-39-37(25-29-11-3-1-4-12-29)50(27-31-15-17-35-33(23-31)41(46-44-35)48-19-7-8-20-48)43(54)51(38(40(39)53)26-30-13-5-2-6-14-30)28-32-16-18-36-34(24-32)42(47-45-36)49-21-9-10-22-49/h1-6,11-18,23-24,37-40,52-53H,7-10,19-22,25-28H2,(H,44,46)(H,45,47)/t37-,38-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of HIV protease				Bioorg Med Chem Lett 8: 715-20 (1999) BindingDB Entry DOI: 10.7270/Q2FQ9VRH
					More data for this Ligand-Target Pair