Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50007338   

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)	BDBM50054156 ((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...) Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1 Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0110	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061409 (3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncc[nH]3)C2=O)c1 Show InChI InChI=1S/C37H38N6O4/c38-30-16-8-14-28(20-30)24-43-32(22-26-11-5-2-6-12-26)34(45)33(44)31(21-25-9-3-1-4-10-25)42(37(43)47)23-27-13-7-15-29(19-27)35(46)41-36-39-17-18-40-36/h1-20,31-34,44-45H,21-24,38H2,(H2,39,40,41,46)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061405 (3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cnccn3)C2=O)c1 Show InChI InChI=1S/C38H38N6O4/c39-31-16-8-14-29(20-31)25-44-33(22-27-11-5-2-6-12-27)36(46)35(45)32(21-26-9-3-1-4-10-26)43(38(44)48)24-28-13-7-15-30(19-28)37(47)42-34-23-40-17-18-41-34/h1-20,23,32-33,35-36,45-46H,21-22,24-25,39H2,(H,41,42,47)/t32-,33-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0160	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50054179 ((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article 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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061410 (3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C2=O)c1 Show InChI InChI=1S/C41H40N6O4/c42-32-18-10-16-30(22-32)26-47-36(24-28-13-5-2-6-14-28)38(49)37(48)35(23-27-11-3-1-4-12-27)46(41(47)51)25-29-15-9-17-31(21-29)39(50)45-40-43-33-19-7-8-20-34(33)44-40/h1-22,35-38,48-49H,23-26,42H2,(H2,43,44,45,50)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061408 ((3-{(4R,5S,6S,7R)-4,7-Dibenzyl-3-[3-(cyanomethyl-c...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NCC(O)=O)C(=O)N(Cc2cccc(c2)C(=O)NCC#N)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H39N5O7/c40-17-18-41-37(49)30-15-7-13-28(19-30)24-43-32(21-26-9-3-1-4-10-26)35(47)36(48)33(22-27-11-5-2-6-12-27)44(39(43)51)25-29-14-8-16-31(20-29)38(50)42-23-34(45)46/h1-16,19-20,32-33,35-36,47-48H,18,21-25H2,(H,41,49)(H,42,50)(H,45,46)/t32-,33-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0240	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061412 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(3-m...) Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cnccn3)C2=O)c1 Show InChI InChI=1S/C39H39N5O5/c1-49-32-17-9-15-30(21-32)26-44-34(23-28-12-6-3-7-13-28)37(46)36(45)33(22-27-10-4-2-5-11-27)43(39(44)48)25-29-14-8-16-31(20-29)38(47)42-35-24-40-18-19-41-35/h2-21,24,33-34,36-37,45-46H,22-23,25-26H2,1H3,(H,41,42,47)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0380	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM159 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0430	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061411 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(3-m...) Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ccccn3)C2=O)c1 Show InChI InChI=1S/C40H40N4O5/c1-49-33-19-11-17-31(23-33)27-44-35(25-29-14-6-3-7-15-29)38(46)37(45)34(24-28-12-4-2-5-13-28)43(40(44)48)26-30-16-10-18-32(22-30)39(47)42-36-20-8-9-21-41-36/h2-23,34-35,37-38,45-46H,24-27H2,1H3,(H,41,42,47)/t34-,35-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0470	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061413 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(3-m...) Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cccc(C)n3)C2=O)c1 Show InChI InChI=1S/C41H42N4O5/c1-28-12-9-21-37(42-28)43-40(48)33-19-10-17-31(22-33)26-44-35(24-29-13-5-3-6-14-29)38(46)39(47)36(25-30-15-7-4-8-16-30)45(41(44)49)27-32-18-11-20-34(23-32)50-2/h3-23,35-36,38-39,46-47H,24-27H2,1-2H3,(H,42,43,48)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0530	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061404 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(3-m...) Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ccc(C)cn3)C2=O)c1 Show InChI InChI=1S/C41H42N4O5/c1-28-19-20-37(42-25-28)43-40(48)33-17-9-15-31(21-33)26-44-35(23-29-11-5-3-6-12-29)38(46)39(47)36(24-30-13-7-4-8-14-30)45(41(44)49)27-32-16-10-18-34(22-32)50-2/h3-22,25,35-36,38-39,46-47H,23-24,26-27H2,1-2H3,(H,42,43,48)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0690	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061407 (3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...) Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)c2)nc1 Show InChI InChI=1S/C40H41N5O4/c1-27-18-19-36(42-24-27)43-39(48)32-16-8-14-30(20-32)25-44-34(22-28-10-4-2-5-11-28)37(46)38(47)35(23-29-12-6-3-7-13-29)45(40(44)49)26-31-15-9-17-33(41)21-31/h2-21,24,34-35,37-38,46-47H,22-23,25-26,41H2,1H3,(H,42,43,48)/t34-,35-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0750	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061416 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(3-n...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)[N+]([O-])=O)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H37N5O6/c45-36-33(23-27-11-3-1-4-12-27)42(25-29-15-9-17-31(21-29)38(47)41-35-19-7-8-20-40-35)39(48)43(26-30-16-10-18-32(22-30)44(49)50)34(37(36)46)24-28-13-5-2-6-14-28/h1-22,33-34,36-37,45-46H,23-26H2,(H,40,41,47)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0960	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
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 Article PubMed	0.170	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	0.25	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM151 ((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.310	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.320	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					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	0.370	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,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	MMDB PDB Article PubMed	0.370	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061418 (3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...) Show SMILES CC(C)(C)NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 Show InChI InChI=1S/C38H44N4O4/c1-38(2,3)40-36(45)30-18-10-16-28(20-30)24-41-32(22-26-12-6-4-7-13-26)34(43)35(44)33(23-27-14-8-5-9-15-27)42(37(41)46)25-29-17-11-19-31(39)21-29/h4-21,32-35,43-44H,22-25,39H2,1-3H3,(H,40,45)/t32-,33-,34+,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061415 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-3-(3,5-dimethoxy-ben...) Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cccc(C)n3)C2=O)cc(OC)c1 Show InChI InChI=1S/C42H44N4O6/c1-28-12-10-19-38(43-28)44-41(49)33-18-11-17-31(20-33)26-45-36(23-29-13-6-4-7-14-29)39(47)40(48)37(24-30-15-8-5-9-16-30)46(42(45)50)27-32-21-34(51-2)25-35(22-32)52-3/h4-22,25,36-37,39-40,47-48H,23-24,26-27H2,1-3H3,(H,43,44,49)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061406 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-3-(3,5-dimethoxy-ben...) Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ccccn3)C2=O)cc(OC)c1 Show InChI InChI=1S/C41H42N4O6/c1-50-33-21-31(22-34(25-33)51-2)27-45-36(24-29-14-7-4-8-15-29)39(47)38(46)35(23-28-12-5-3-6-13-28)44(41(45)49)26-30-16-11-17-32(20-30)40(48)43-37-18-9-10-19-42-37/h3-22,25,35-36,38-39,46-47H,23-24,26-27H2,1-2H3,(H,42,43,48)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.860	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061414 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-3-(3,5-dimethoxy-ben...) Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ccc(C)cn3)C2=O)cc(OC)c1 Show InChI InChI=1S/C42H44N4O6/c1-28-17-18-38(43-25-28)44-41(49)33-16-10-15-31(19-33)26-45-36(22-29-11-6-4-7-12-29)39(47)40(48)37(23-30-13-8-5-9-14-30)46(42(45)50)27-32-20-34(51-2)24-35(21-32)52-3/h4-21,24-25,36-37,39-40,47-48H,22-23,26-27H2,1-3H3,(H,43,44,49)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50061417 (3-[(4R,5S,6S,7R)-4,7-Dibenzyl-3-(3,5-dimethoxy-ben...) Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cnccn3)C2=O)cc(OC)c1 Show InChI InChI=1S/C40H41N5O6/c1-50-32-19-30(20-33(23-32)51-2)26-45-35(22-28-12-7-4-8-13-28)38(47)37(46)34(21-27-10-5-3-6-11-27)44(40(45)49)25-29-14-9-15-31(18-29)39(48)43-36-24-41-16-17-42-36/h3-20,23-24,34-35,37-38,46-47H,21-22,25-26H2,1-2H3,(H,42,43,48)/t34-,35-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.51	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 Affinity of the compound against HIV protease				J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1
					More data for this Ligand-Target Pair