Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'johnson' and Initial = 'bl'   

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
HIV-1 protease (Human immunodeficiency virus)	BDBM36648 (3-alkylaminoindazole cyclic urea, (H)) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12 |r| Show InChI InChI=1S/C35H36N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H3,36,38,40)(H3,37,39,41)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36647 (3-Aminoindazole, 2) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc([NH-])c5c4)C3=O)cc12 |r| Show InChI InChI=1S/C35H35N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H5-,36,37,38,39,40,41)/q-1/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
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	Article	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
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
HIV-1 protease (Human immunodeficiency virus)	BDBM36656 (Cyclobutylmethyl cyclic urea) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CCC4)C3=O)cc12 |r| Show InChI InChI=1S/C32H37N5O3/c33-31-25-16-24(14-15-26(25)34-35-31)20-37-28(18-22-10-5-2-6-11-22)30(39)29(38)27(17-21-8-3-1-4-9-21)36(32(37)40)19-23-12-7-13-23/h1-6,8-11,14-16,23,27-30,38-39H,7,12-13,17-20H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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)	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	Article	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					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
HIV-1 protease (Human immunodeficiency virus)	BDBM36649 (3-alkylaminoindazole cyclic urea, (Me)) Show SMILES CNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NC)c5c4)C3=O)cc12 |r| 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/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD 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	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288430 ((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(Cc2ccc3c[nH]nc3c2)C(=O)N(Cc2ccc3c[nH]nc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-27-19-36-38-29(27)15-25)35(44)41(22-26-12-14-28-20-37-39-30(28)16-26)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	Article	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36655 (Cyclopropylmethyl cyclic urea) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CC4)C3=O)cc12 |r| Show InChI InChI=1S/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM50124714 ((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,...) Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O Show InChI InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36657 (2-Naphthylmethyl cyclic urea) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5ccccc5c4)C3=O)cc12 |r| Show InChI InChI=1S/C38H37N5O3/c39-37-31-20-28(16-18-32(31)40-41-37)24-43-34(22-26-11-5-2-6-12-26)36(45)35(44)33(21-25-9-3-1-4-10-25)42(38(43)46)23-27-15-17-29-13-7-8-14-30(29)19-27/h1-20,33-36,44-45H,21-24H2,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50065064 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1 Show InChI InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36646 (DMP850) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)C3=O)cc12 |r| Show InChI InChI=1S/C34H35N5O3/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.0310	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36658 (n-Pentyl cyclic urea) Show SMILES CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O |r| Show InChI InChI=1S/C32H39N5O3/c1-2-3-10-17-36-27(19-22-11-6-4-7-12-22)29(38)30(39)28(20-23-13-8-5-9-14-23)37(32(36)40)21-24-15-16-26-25(18-24)31(33)35-34-26/h4-9,11-16,18,27-30,38-39H,2-3,10,17,19-21H2,1H3,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0410	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36650 (3-alkylaminoindazole cyclic urea, (Et)) Show SMILES CCNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NCC)c5c4)C3=O)cc12 |r| 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/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0410	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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)	BDBM50082401 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cc[nH]n5)c4c3)C2=O)c1 Show InChI InChI=1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36651 (3-alkylaminoindazole cyclic urea, (i-Pr)) Show SMILES CC(C)Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NC(C)C)c5c4)C3=O)cc12 |r| 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/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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)	BDBM50082400 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-3-[3-(3-amino-phe...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(N)c5)c4c3)C2=O)c1 Show InChI InChI=1S/C40H40N6O3/c41-31-15-7-13-28(19-31)24-45-35(21-26-9-3-1-4-10-26)38(47)39(48)36(22-27-11-5-2-6-12-27)46(40(45)49)25-29-17-18-34-33(20-29)37(44-43-34)30-14-8-16-32(42)23-30/h1-20,23,35-36,38-39,47-48H,21-22,24-25,41-42H2,(H,43,44)/t35-,36-,38+,39+/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 Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288424 ((4R,5S,6S,7R)-1,3-Bis-(1H-benzotriazol-5-ylmethyl)...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3nn[nH]c3c2)C(=O)N(Cc2ccc3nn[nH]c3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C33H32N8O3/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)36-38-34-25)33(44)41(20-24-12-14-26-28(16-24)37-39-35-26)30(32(31)43)18-22-9-5-2-6-10-22/h1-16,29-32,42-43H,17-20H2,(H,34,36,38)(H,35,37,39)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082397 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccsc5)c4c3)C2=O)c1 Show InChI InChI=1S/C38H37N5O3S/c39-30-13-7-12-27(18-30)22-42-33(20-25-8-3-1-4-9-25)36(44)37(45)34(21-26-10-5-2-6-11-26)43(38(42)46)23-28-14-15-32-31(19-28)35(41-40-32)29-16-17-47-24-29/h1-19,24,33-34,36-37,44-45H,20-23,39H2,(H,40,41)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36659 (n-Hexyl cyclic urea) Show SMILES CCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O |r| Show InChI InChI=1S/C33H41N5O3/c1-2-3-4-11-18-37-28(20-23-12-7-5-8-13-23)30(39)31(40)29(21-24-14-9-6-10-15-24)38(33(37)41)22-25-16-17-27-26(19-25)32(34)36-35-27/h5-10,12-17,19,28-31,39-40H,2-4,11,18,20-22H2,1H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288420 (5-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(2-oxo-2,3-d...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3NC(=O)Cc3c2)C(=O)N(Cc2ccc3NC(=O)Cc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C37H36N4O5/c42-33-19-27-15-25(11-13-29(27)38-33)21-40-31(17-23-7-3-1-4-8-23)35(44)36(45)32(18-24-9-5-2-6-10-24)41(37(40)46)22-26-12-14-30-28(16-26)20-34(43)39-30/h1-16,31-32,35-36,44-45H,17-22H2,(H,38,42)(H,39,43)/t31-,32-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082403 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccs5)c4c3)C2=O)c1 Show InChI InChI=1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288421 (6-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(2-oxo-2,3-d...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]c(=O)oc3c2)C(=O)N(Cc2ccc3[nH]c(=O)oc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H32N4O7/c40-31-27(15-21-7-3-1-4-8-21)38(19-23-11-13-25-29(17-23)45-33(42)36-25)35(44)39(28(32(31)41)16-22-9-5-2-6-10-22)20-24-12-14-26-30(18-24)46-34(43)37-26/h1-14,17-18,27-28,31-32,40-41H,15-16,19-20H2,(H,36,42)(H,37,43)/t27-,28-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288434 ((4R,5S,6S,7R)-4,7-Dibenzyl-1,3-bis-(2,2-dioxo-2,3-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3NS(=O)(=O)Nc3c2)C(=O)N(Cc2ccc3NS(=O)(=O)Nc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C33H34N6O7S2/c40-31-29(17-21-7-3-1-4-8-21)38(19-23-11-13-25-27(15-23)36-47(43,44)34-25)33(42)39(30(32(31)41)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)37-48(45,46)35-26/h1-16,29-32,34-37,40-41H,17-20H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288431 ((4R,5S,6S,7R)-1,3-Bis-(2-amino-benzooxazol-6-ylmet...) Show SMILES Nc1nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5nc(N)oc5c4)C3=O)cc2o1 Show InChI InChI=1S/C35H34N6O5/c36-33-38-25-13-11-23(17-29(25)45-33)19-40-27(15-21-7-3-1-4-8-21)31(42)32(43)28(16-22-9-5-2-6-10-22)41(35(40)44)20-24-12-14-26-30(18-24)46-34(37)39-26/h1-14,17-18,27-28,31-32,42-43H,15-16,19-20H2,(H2,36,38)(H2,37,39)/t27-,28-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36653 (3-alkylaminoindazole cyclic urea, (n-Pr)) Show SMILES CCCNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NCCC)c5c4)C3=O)cc12 |r| 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/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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)	BDBM50082396 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES COc1cccc(c1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 Show InChI InChI=1S/C41H41N5O4/c1-50-33-17-9-15-31(24-33)38-34-21-30(18-19-35(34)43-44-38)26-46-37(23-28-12-6-3-7-13-28)40(48)39(47)36(22-27-10-4-2-5-11-27)45(41(46)49)25-29-14-8-16-32(42)20-29/h2-21,24,36-37,39-40,47-48H,22-23,25-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082398 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(cc5)C(F)(F)F)c4c3)C2=O)c1 Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)46-47-37)25-49-36(23-27-10-5-2-6-11-27)39(51)38(50)35(22-26-8-3-1-4-9-26)48(40(49)52)24-28-12-7-13-32(45)20-28/h1-21,35-36,38-39,50-51H,22-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082402 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES COc1ccc(cc1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 Show InChI InChI=1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082399 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-3-[3...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)C2=O)c1 Show InChI InChI=1S/C40H38FN5O3/c41-31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)43-44-37)25-46-36(23-27-10-5-2-6-11-27)39(48)38(47)35(22-26-8-3-1-4-9-26)45(40(46)49)24-28-12-7-13-32(42)20-28/h1-21,35-36,38-39,47-48H,22-25,42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity was evaluated against HIV protease				Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM36652 (3-alkylaminoindazole cyclic urea, (c-PrCH2-)) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(NC4CC4)c3c2)C(=O)N(Cc2ccc3[nH]nc(NC4CC4)c3c2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C41H44N8O3/c50-37-35(21-25-7-3-1-4-8-25)48(23-27-11-17-33-31(19-27)39(46-44-33)42-29-13-14-29)41(52)49(36(38(37)51)22-26-9-5-2-6-10-26)24-28-12-18-34-32(20-28)40(47-45-34)43-30-15-16-30/h1-12,17-20,29-30,35-38,50-51H,13-16,21-24H2,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					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)	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 PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD 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	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	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/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM518 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082404 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(c5)C(F)(F)F)c4c3)C2=O)c1 Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair

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