Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'sharpless' and Initial = 'kb'   

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,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84460 (HIV-1 PR Inhibitor, compound 6) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r| Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid UniChem	MMDB Article PubMed	1.70	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84461 (HIV-1 PR Inhibitor, compound 8) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r| Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	4	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200943 (CHEMBL269769 | cyclopentyl (2S,3S)-3-[4-([4-(5-chl...) Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1 |r| Show InChI InChI=1S/C37H45ClN6O3/c1-27-16-17-30(38)24-34(27)43-20-18-42(19-21-43)25-33-36(26-45)44(41-40-33)35(23-29-12-6-3-7-13-29)32(22-28-10-4-2-5-11-28)39-37(46)47-31-14-8-9-15-31/h2-7,10-13,16-17,24,31-32,35,45H,8-9,14-15,18-23,25-26H2,1H3,(H,39,46)/t32-,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84461 (HIV-1 PR Inhibitor, compound 8) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r| Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	9.70	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84460 (HIV-1 PR Inhibitor, compound 6) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r| Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid UniChem	MMDB Article PubMed	10	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200945 (CHEMBL262751 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES C[C@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C39H50N6O3/c1-28-18-19-29(2)36(24-28)44-22-20-43(21-23-44)27-35-38(30(3)46)45(42-41-35)37(26-32-14-8-5-9-15-32)34(25-31-12-6-4-7-13-31)40-39(47)48-33-16-10-11-17-33/h4-9,12-15,18-19,24,30,33-34,37,46H,10-11,16-17,20-23,25-27H2,1-3H3,(H,40,47)/t30-,34-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84461 (HIV-1 PR Inhibitor, compound 8) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r| Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	13	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200956 (CHEMBL262496 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1 |r| Show InChI InChI=1S/C38H48N6O3/c1-28-17-18-29(2)35(23-28)43-21-19-42(20-22-43)26-34-37(27-45)44(41-40-34)36(25-31-13-7-4-8-14-31)33(24-30-11-5-3-6-12-30)39-38(46)47-32-15-9-10-16-32/h3-8,11-14,17-18,23,32-33,36,45H,9-10,15-16,19-22,24-27H2,1-2H3,(H,39,46)/t33-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200944 (CHEMBL407802 | cyclopentyl (2S,3S)-3-(4-((4-(5-chl...) Show SMILES C[C@H](O)c1c(CN2CCN(CC2)c2cc(Cl)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C38H47ClN6O3/c1-27-17-18-31(39)25-35(27)44-21-19-43(20-22-44)26-34-37(28(2)46)45(42-41-34)36(24-30-13-7-4-8-14-30)33(23-29-11-5-3-6-12-29)40-38(47)48-32-15-9-10-16-32/h3-8,11-14,17-18,25,28,32-33,36,46H,9-10,15-16,19-24,26H2,1-2H3,(H,40,47)/t28-,33-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84460 (HIV-1 PR Inhibitor, compound 6) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r| Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid UniChem	MMDB Article PubMed	22	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200949 (CHEMBL262738 | cyclopentyl (2S,3S)-3-[4-([4-(5-chl...) Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r| Show InChI InChI=1S/C36H43ClN6O2/c1-27-16-17-30(37)24-34(27)42-20-18-41(19-21-42)25-31-26-43(40-39-31)35(23-29-12-6-3-7-13-29)33(22-28-10-4-2-5-11-28)38-36(44)45-32-14-8-9-15-32/h2-7,10-13,16-17,24,26,32-33,35H,8-9,14-15,18-23,25H2,1H3,(H,38,44)/t33-,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200954 (CHEMBL386849 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-D...) Show SMILES C[C@@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C39H50N6O3/c1-28-18-19-29(2)36(24-28)44-22-20-43(21-23-44)27-35-38(30(3)46)45(42-41-35)37(26-32-14-8-5-9-15-32)34(25-31-12-6-4-7-13-31)40-39(47)48-33-16-10-11-17-33/h4-9,12-15,18-19,24,30,33-34,37,46H,10-11,16-17,20-23,25-27H2,1-3H3,(H,40,47)/t30-,34+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84460 (HIV-1 PR Inhibitor, compound 6) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r| Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid UniChem	MMDB Article PubMed	27	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200951 (CHEMBL267645 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES CC[C@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C40H52N6O3/c1-4-38(47)39-35(28-44-21-23-45(24-22-44)36-25-29(2)19-20-30(36)3)42-43-46(39)37(27-32-15-9-6-10-16-32)34(26-31-13-7-5-8-14-31)41-40(48)49-33-17-11-12-18-33/h5-10,13-16,19-20,25,33-34,37-38,47H,4,11-12,17-18,21-24,26-28H2,1-3H3,(H,41,48)/t34-,37-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200953 (CHEMBL405393 | cyclopentyl (2S,3S)-3-(4-((4-(5-chl...) Show SMILES C[C@@H](O)c1c(CN2CCN(CC2)c2cc(Cl)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C38H47ClN6O3/c1-27-17-18-31(39)25-35(27)44-21-19-43(20-22-44)26-34-37(28(2)46)45(42-41-34)36(24-30-13-7-4-8-14-30)33(23-29-11-5-3-6-12-29)40-38(47)48-32-15-9-10-16-32/h3-8,11-14,17-18,25,28,32-33,36,46H,9-10,15-16,19-24,26H2,1-2H3,(H,40,47)/t28-,33+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587,G537V,H558K,V571A] (Human immunodeficiency virus)	BDBM84461 (HIV-1 PR Inhibitor, compound 8) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r| Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	30	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...				Chembiochem 4: 1246-8 (2003) Article DOI: 10.1002/cbic.200300724 BindingDB Entry DOI: 10.7270/Q23N21XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200948 (CHEMBL386847 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r| Show InChI InChI=1S/C37H46N6O2/c1-28-17-18-29(2)35(23-28)42-21-19-41(20-22-42)26-32-27-43(40-39-32)36(25-31-13-7-4-8-14-31)34(24-30-11-5-3-6-12-30)38-37(44)45-33-15-9-10-16-33/h3-8,11-14,17-18,23,27,33-34,36H,9-10,15-16,19-22,24-26H2,1-2H3,(H,38,44)/t34-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200958 (CHEMBL428624 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES CC[C@@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r| Show InChI InChI=1S/C40H52N6O3/c1-4-38(47)39-35(28-44-21-23-45(24-22-44)36-25-29(2)19-20-30(36)3)42-43-46(39)37(27-32-15-9-6-10-16-32)34(26-31-13-7-5-8-14-31)41-40(48)49-33-17-11-12-18-33/h5-10,13-16,19-20,25,33-34,37-38,47H,4,11-12,17-18,21-24,26-28H2,1-3H3,(H,41,48)/t34-,37-,38+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200950 ((R)-tetrahydrofuran-3-yl (2S,3S)-3-(4-((4-(5-chlor...) Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)CC1 |r| Show InChI InChI=1S/C35H41ClN6O3/c1-26-12-13-29(36)22-33(26)41-17-15-40(16-18-41)23-30-24-42(39-38-30)34(21-28-10-6-3-7-11-28)32(20-27-8-4-2-5-9-27)37-35(43)45-31-14-19-44-25-31/h2-13,22,24,31-32,34H,14-21,23,25H2,1H3,(H,37,43)/t31-,32+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200955 (CHEMBL218359 | cyclopentyl (2S,3S)-5-methyl-1-phen...) Show SMILES CC(C)C[C@H](NC(=O)OC1CCCC1)[C@H](Cc1ccccc1)n1cc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)nn1 |r| Show InChI InChI=1S/C33H43F3N6O2/c1-24(2)19-30(37-32(43)44-29-13-6-7-14-29)31(20-25-9-4-3-5-10-25)42-23-27(38-39-42)22-40-15-17-41(18-16-40)28-12-8-11-26(21-28)33(34,35)36/h3-5,8-12,21,23-24,29-31H,6-7,13-20,22H2,1-2H3,(H,37,43)/t30-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	86	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200946 (CHEMBL385816 | cyclopentyl (2S,3S)-1,4-diphenyl-3-...) Show SMILES FC(F)(F)c1cccc(c1)N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r| Show InChI InChI=1S/C36H41F3N6O2/c37-36(38,39)29-14-9-15-31(24-29)44-20-18-43(19-21-44)25-30-26-45(42-41-30)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)40-35(46)47-32-16-7-8-17-32/h1-6,9-15,24,26,32-34H,7-8,16-23,25H2,(H,40,46)/t33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200952 (CHEMBL407996 | N-((2S,3S)-3-(4-((4-(5-chloro-2-met...) Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)CC2CCCC2)CC1 |r| Show InChI InChI=1S/C37H45ClN6O/c1-28-16-17-32(38)25-35(28)43-20-18-42(19-21-43)26-33-27-44(41-40-33)36(23-30-12-6-3-7-13-30)34(22-29-10-4-2-5-11-29)39-37(45)24-31-14-8-9-15-31/h2-7,10-13,16-17,25,27,31,34,36H,8-9,14-15,18-24,26H2,1H3,(H,39,45)/t34-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200947 (CHEMBL405122 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2[Si](C)(C)C)CC1 |r| Show InChI InChI=1S/C40H54N6O2Si/c1-30-20-21-31(2)37(26-30)45-24-22-44(23-25-45)29-36-39(49(3,4)5)46(43-42-36)38(28-33-16-10-7-11-17-33)35(27-32-14-8-6-9-15-32)41-40(47)48-34-18-12-13-19-34/h6-11,14-17,20-21,26,34-35,38H,12-13,18-19,22-25,27-29H2,1-5H3,(H,41,47)/t35-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200957 (CHEMBL216912 | [(1S,2S)-2-azido-1,2-dibenzylethyl]...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)N=[N+]=[N-] |r| Show InChI InChI=1S/C21H26N4O2/c1-21(2,3)27-20(26)23-18(14-16-10-6-4-7-11-16)19(24-25-22)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,23,26)/t18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50200948 (CHEMBL386847 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...) Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r| Show InChI InChI=1S/C37H46N6O2/c1-28-17-18-29(2)35(23-28)42-21-19-41(20-22-42)26-32-27-43(40-39-32)36(25-31-13-7-4-8-14-31)34(24-30-11-5-3-6-12-30)38-37(44)45-33-15-9-10-16-33/h3-8,11-14,17-18,23,27,33-34,36H,9-10,15-16,19-22,24-26H2,1-2H3,(H,38,44)/t34-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 49: 7697-710 (2006) Article DOI: 10.1021/jm060754+ BindingDB Entry DOI: 10.7270/Q2TH8MB6
					More data for this Ligand-Target Pair