Compile Data Set for Download or QSAR

Found 1374 hits of ic50 for UniProtKB: P04585   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM168608 (US9079834, 2) Show SMILES CCCCCN([C@H](CO)CCC(F)(F)CNC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C35H45F2N3O7S/c1-3-4-11-22-40(48(45,46)30-18-16-26(23-41)17-19-30)29(24-42)20-21-35(36,37)25-38-33(43)32(39-34(44)47-2)31(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,29,31-32,41-42H,3-4,11,20-25H2,1-2H3,(H,38,43)(H,39,44)/t29-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0190	n/a	n/a	n/a	n/a	n/a	n/a
Merck Canada Inc. US Patent					Assay Description Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...				US Patent US9079834 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J44
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM60467 (BDBM168607 | US9079834, 1-1) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)CC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C34H45FN4O6S/c1-24(2)20-21-39(46(43,44)30-18-15-28(36)16-19-30)29(23-40)17-14-27(35)22-37-33(41)32(38-34(42)45-3)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,15-16,18-19,24,27,29,31-32,40H,14,17,20-23,36H2,1-3H3,(H,37,41)(H,38,42)/t27?,29-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Canada Inc. US Patent					Assay Description Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...				US Patent US9079834 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J44
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180212 (US9133157, 94) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2cc[nH]c2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM60623 (BDBM180165 | US9133157, 103) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2[nH]ccc2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180171 (US9133157, 53) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F |r| Show InChI InChI=1S/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.156	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180183 (US9133157, 65) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F |r| Show InChI InChI=1S/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180163 (US9133157, 44) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C37H43F3N4O6S2/c1-36(2,3)21-22-44(52(48,49)27-17-15-26(41)16-18-27)28(23-45)29-19-20-30(51-29)33(37(38,39)40)43-34(46)32(42-35(47)50-4)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28,31-33,45H,21-23,41H2,1-4H3,(H,42,47)(H,43,46)/t28-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.196	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180201 (US9133157, 83) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C36H41F3N4O6S2/c1-23(2)20-21-43(51(47,48)27-16-14-26(40)15-17-27)28(22-44)29-18-19-30(50-29)33(36(37,38)39)42-34(45)32(41-35(46)49-3)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,23,28,31-33,44H,20-22,40H2,1-3H3,(H,41,46)(H,42,45)/t28-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180164 (US9133157, 102 | US9133157, 45) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2cn[nH]c2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.308	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180211 (US9133157, 93) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2[nH]ncc2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.310	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180119 (US9133157, 8) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NC(C)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.310	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180206 (US9133157, 88) Show SMILES CCCCN([C@H](CO)c1ccc(s1)[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C35H39F3N4O6S2/c1-3-4-21-42(50(46,47)26-17-15-25(39)16-18-26)27(22-43)28-19-20-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-2)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20,27,30-32,43H,3-4,21-22,39H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.330	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180203 (US9133157, 85) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C34H34F6N4O6S2/c1-50-32(47)42-29(28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)31(46)43-30(34(38,39)40)27-17-16-26(51-27)25(20-45)44(19-18-33(35,36)37)52(48,49)24-14-12-23(41)13-15-24/h2-17,25,28-30,45H,18-20,41H2,1H3,(H,42,47)(H,43,46)/t25-,29+,30-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.330	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180204 (US9133157, 86) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC1CC1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C36H39F3N4O6S2/c1-49-35(46)41-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)34(45)42-33(36(37,38)39)30-19-18-29(50-30)28(22-44)43(21-20-23-12-13-23)51(47,48)27-16-14-26(40)15-17-27/h2-11,14-19,23,28,31-33,44H,12-13,20-22,40H2,1H3,(H,41,46)(H,42,45)/t28-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.340	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM168610 (US9079834, 5) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Canada Inc. US Patent					Assay Description Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...				US Patent US9079834 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J44
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461442 (CHEMBL4225363) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCN(C)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34| Show InChI InChI=1S/C45H69N3O2/c1-31(2)34-16-21-45(30-46-24-9-25-48-28-26-47(8)27-29-48)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(49)50)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39,46H,1,9,14-16,18-30H2,2-8H3,(H,49,50)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461431 (CHEMBL4228517) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCNCCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:29| Show InChI InChI=1S/C41H62N2O3/c1-27(2)30-14-19-41(26-43-23-22-42-24-25-44)21-20-39(6)32(35(30)41)12-13-34-38(5)17-15-31(28-8-10-29(11-9-28)36(45)46)37(3,4)33(38)16-18-40(34,39)7/h8-11,15,30,32-35,42-44H,1,12-14,16-26H2,2-7H3,(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM168612 (US9079834, 7) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@H](N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(N)=O |r| Show InChI InChI=1S/C35H37F4N5O6S2/c1-50-33(47)43-30(29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)32(46)41-20-34(36,37)15-14-27(31(40)45)44(19-22-17-35(38,39)18-22)52(48,49)25-12-13-26-28(16-25)51-21-42-26/h2-13,16,21-22,27,29-30H,14-15,17-20H2,1H3,(H2,40,45)(H,41,46)(H,43,47)/t27-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Canada Inc. US Patent					Assay Description Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...				US Patent US9079834 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J44
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180216 (US9133157, 98) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1F)C(F)(F)F |r| Show InChI InChI=1S/C37H42F4N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,27,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180135 (US9133157, 16) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2cc[nH]c(=O)c2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180192 (US9133157, 74) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2nc[nH]c2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.450	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180232 (US9133157, 117) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1Cl)C(F)(F)F |r| Show InChI InChI=1S/C37H42ClF3N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,27,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180116 (US9133157, 5) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C36H43N3O7S2/c1-25(2)20-21-39(48(44,45)30-17-14-26(23-40)15-18-30)31(24-41)32-19-16-29(47-32)22-37-35(42)34(38-36(43)46-3)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25,31,33-34,40-41H,20-24H2,1-3H3,(H,37,42)(H,38,43)/t31?,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.540	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM168609 (US9079834, 4) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C35H38F4N4O6S2/c1-49-33(46)42-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(45)40-21-34(36,37)15-14-26(20-44)43(19-23-17-35(38,39)18-23)51(47,48)27-12-13-28-29(16-27)50-22-41-28/h2-13,16,22-23,26,30-31,44H,14-15,17-21H2,1H3,(H,40,45)(H,42,46)/t26-,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Canada Inc. US Patent					Assay Description Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...				US Patent US9079834 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J44
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180164 (US9133157, 102 | US9133157, 45) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2cn[nH]c2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.630	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180120 (US9133157, 9) Show SMILES CCC(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C38H47N3O7S2/c1-5-31(39-37(44)36(40-38(45)48-4)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29)33-20-21-34(49-33)32(25-43)41(23-22-26(2)3)50(46,47)30-18-16-27(24-42)17-19-30/h6-21,26,31-32,35-36,42-43H,5,22-25H2,1-4H3,(H,39,44)(H,40,45)/t31?,32?,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.630	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180202 (US9133157, 84) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C36H37F5N4O6S2/c1-51-34(48)43-31(30(23-8-4-2-5-9-23)24-10-6-3-7-11-24)33(47)44-32(36(39,40)41)29-17-16-28(52-29)27(21-46)45(20-22-18-35(37,38)19-22)53(49,50)26-14-12-25(42)13-15-26/h2-17,22,27,30-32,46H,18-21,42H2,1H3,(H,43,48)(H,44,47)/t27-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.75	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180229 (US9133157, 114) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(cc1)-c1ccno1)C(F)(F)F |r| Show InChI InChI=1S/C40H43F3N4O7S2/c1-39(2,3)22-24-47(56(51,52)29-17-15-26(16-18-29)31-21-23-44-54-31)30(25-48)32-19-20-33(55-32)36(40(41,42)43)46-37(49)35(45-38(50)53-4)34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21,23,30,34-36,48H,22,24-25H2,1-4H3,(H,45,50)(H,46,49)/t30-,35+,36-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.770	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180219 (US9133157, 101) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2nn[nH]c2c1)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.840	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180222 (US9133157, 104) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F |r| Show InChI InChI=1S/C35H32F6N4O6S3/c1-51-33(48)43-30(29(21-8-4-2-5-9-21)22-10-6-3-7-11-22)32(47)44-31(35(39,40)41)27-15-14-26(53-27)25(19-46)45(17-16-34(36,37)38)54(49,50)23-12-13-24-28(18-23)52-20-42-24/h2-15,18,20,25,29-31,46H,16-17,19H2,1H3,(H,43,48)(H,44,47)/t25-,30+,31-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.850	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180218 (US9133157, 100) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F |r| Show InChI InChI=1S/C38H41F3N4O6S3/c1-37(2,3)19-20-45(54(49,50)26-15-16-27-31(21-26)52-23-42-27)28(22-46)29-17-18-30(53-29)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461430 (CHEMBL4226862) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CCO)CCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C43H66N2O4/c1-29(2)32-14-19-43(28-44-22-23-45(24-26-46)25-27-47)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(48)49)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44,46-47H,1,12-14,16-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180215 (US9133157, 97) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)c(F)c1)C(F)(F)F |r| Show InChI InChI=1S/C37H42F4N4O6S2/c1-36(2,3)19-20-45(53(49,50)25-15-16-27(42)26(38)21-25)28(22-46)29-17-18-30(52-29)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,28,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t28-,32+,33-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.23	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461417 (CHEMBL4225028) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34| Show InChI InChI=1S/C43H64N2O4S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180175 (US9133157, 57) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cn1)C(F)(F)F |r| Show InChI InChI=1S/C36H42F3N5O6S2/c1-35(2,3)19-20-44(52(48,49)29-18-15-25(40)21-41-29)26(22-45)27-16-17-28(51-27)32(36(37,38)39)43-33(46)31(42-34(47)50-4)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26,30-32,45H,19-20,22,40H2,1-4H3,(H,42,47)(H,43,46)/t26-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.32	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180147 (US9133157, 28) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1ccnc(OC)c1)S(=O)(=O)c1ccc2scnc2c1 |r| Show InChI InChI=1S/C38H37N5O7S3/c1-49-34-19-25(17-18-39-34)22-43(53(47,48)29-14-16-32-30(20-29)41-24-51-32)31(23-44)33-15-13-28(52-33)21-40-37(45)36(42-38(46)50-2)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,24,31,35-36,44H,21-23H2,1-2H3,(H,40,45)(H,42,46)/t31-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.45	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461438 (CHEMBL4226921) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CC)CC)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:30| Show InChI InChI=1S/C43H66N2O2/c1-10-45(11-2)27-26-44-28-43-23-18-32(29(3)4)37(43)34-16-17-36-40(7)21-19-33(30-12-14-31(15-13-30)38(46)47)39(5,6)35(40)20-22-42(36,9)41(34,8)24-25-43/h12-15,19,32,34-37,44H,3,10-11,16-18,20-28H2,1-2,4-9H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180130 (US9133157, 11) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C35H38F2N4O6S2/c1-47-34(44)40-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33(43)39-20-27-14-17-30(48-27)29(22-42)41(21-23-18-35(36,37)19-23)49(45,46)28-15-12-26(38)13-16-28/h2-17,23,29,31-32,42H,18-22,38H2,1H3,(H,39,43)(H,40,44)/t29-,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.61	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461421 (CHEMBL3828596) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCC1=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33| Show InChI InChI=1S/C44H64N2O3/c1-29(2)32-17-22-44(28-45-25-9-27-46-26-8-10-37(46)47)24-23-42(6)34(38(32)44)15-16-36-41(5)20-18-33(30-11-13-31(14-12-30)39(48)49)40(3,4)35(41)19-21-43(36,42)7/h11-14,18,32,34-36,38,45H,1,8-10,15-17,19-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,38+,41-,42+,43+,44+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180223 (US9133157, 105) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCCC(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F |r| Show InChI InChI=1S/C36H34F6N4O6S3/c1-52-34(49)44-31(30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)33(48)45-32(36(40,41)42)28-16-15-27(54-28)26(20-47)46(18-8-17-35(37,38)39)55(50,51)24-13-14-25-29(19-24)53-21-43-25/h2-7,9-16,19,21,26,30-32,47H,8,17-18,20H2,1H3,(H,44,49)(H,45,48)/t26-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.77	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27595 (2-{4-[3-chloro-4-(2-{[5-(2-chloro-4-methylphenyl)-...) Show SMILES Cc1ccc(-c2c(SCC(=O)Nc3ccc(cc3Cl)-c3ccc(CC(O)=O)cc3)cnn2C)c(Cl)c1 |(-3.68,-4.07,;-3.68,-2.53,;-2.35,-1.76,;-2.35,-.22,;-3.68,.55,;-3.68,2.09,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;8.75,.74,;10.18,.17,;11.39,1.12,;12.82,.55,;12.82,-.99,;14.16,-1.76,;11.49,-1.76,;11.17,2.64,;9.74,3.22,;-2.98,4.48,;-4.52,4.43,;-4.95,2.96,;-6.4,2.44,;-5.02,-.22,;-6.35,.55,;-5.02,-1.76,)| Show InChI InChI=1S/C27H23Cl2N3O3S/c1-16-3-9-20(21(28)11-16)27-24(14-30-32(27)2)36-15-25(33)31-23-10-8-19(13-22(23)29)18-6-4-17(5-7-18)12-26(34)35/h3-11,13-14H,12,15H2,1-2H3,(H,31,33)(H,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 19: 1199-205 (2009) Article DOI: 10.1016/j.bmcl.2008.12.074 BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27583 (2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...) Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C24H19Cl2N5O4S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)36-13-22(32)27-20-8-5-16(11-18(20)25)15-3-6-17(7-4-15)35-12-23(33)34/h2-11H,12-13H2,1H3,(H,27,32)(H,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 19: 1199-205 (2009) Article DOI: 10.1016/j.bmcl.2008.12.074 BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180214 (US9133157, 96) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2ocnc2c1)C(F)(F)F |r| Show InChI InChI=1S/C38H41F3N4O7S2/c1-37(2,3)19-20-45(54(49,50)26-15-16-29-27(21-26)42-23-52-29)28(22-46)30-17-18-31(53-30)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.95	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM25330 (2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...) Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.8	37
Merck Research Laboratories					Assay Description The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...				J Med Chem 51: 5843-55 (2008) Article DOI: 10.1021/jm800245z BindingDB Entry DOI: 10.7270/Q2QJ7FMR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50461435 (CHEMBL4224769) Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCOCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32| Show InChI InChI=1S/C43H64N2O3/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...				Bioorg Med Chem Lett 28: 1550-1557 (2018) Article DOI: 10.1016/j.bmcl.2018.03.067 BindingDB Entry DOI: 10.7270/Q29G5QFN
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27599 (2-{4-[3-chloro-4-(2-{[4-(2-chloro-4-methylphenyl)-...) Show SMILES Cc1ccc(-c2nnsc2SCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c(Cl)c1 Show InChI InChI=1S/C25H19Cl2N3O3S2/c1-14-2-8-18(19(26)10-14)24-25(35-30-29-24)34-13-22(31)28-21-9-7-17(12-20(21)27)16-5-3-15(4-6-16)11-23(32)33/h2-10,12H,11,13H2,1H3,(H,28,31)(H,32,33)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.4	37
Boehringer Ingelheim (Canada) Ltd.					Assay Description IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...				Bioorg Med Chem Lett 19: 1199-205 (2009) Article DOI: 10.1016/j.bmcl.2008.12.074 BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180170 (US9133157, 52) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1cc(F)c(CO)c(F)c1)C(F)(F)F |r| Show InChI InChI=1S/C38H42F5N3O7S2/c1-37(2,3)17-18-46(55(51,52)25-19-27(39)26(21-47)28(40)20-25)29(22-48)30-15-16-31(54-30)34(38(41,42)43)45-35(49)33(44-36(50)53-4)32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19-20,29,32-34,47-48H,17-18,21-22H2,1-4H3,(H,44,50)(H,45,49)/t29-,33+,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180178 (US9133157, 60) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F |r| Show InChI InChI=1S/C35H39F3N4O6S2/c1-22(2)20-42(50(46,47)26-16-14-25(39)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,27,30-32,43H,20-21,39H2,1-3H3,(H,40,45)(H,41,44)/t27-,31+,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.01	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180191 (US9133157, 73) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2ncccc2c1)C(F)(F)F |r| Show InChI InChI=1S/C40H43F3N4O6S2/c1-39(2,3)21-23-47(55(51,52)29-17-18-30-28(24-29)16-11-22-44-30)31(25-48)32-19-20-33(54-32)36(40(41,42)43)46-37(49)35(45-38(50)53-4)34(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-20,22,24,31,34-36,48H,21,23,25H2,1-4H3,(H,45,50)(H,46,49)/t31-,35+,36-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.03	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 group M subtyp...)	BDBM180151 (US9133157, 32) Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2scnc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.27	n/a	n/a	n/a	n/a	5.5	25
Merck Canada Inc. US Patent					Assay Description The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...				US Patent US9133157 (2015) BindingDB Entry DOI: 10.7270/Q2Q52NDV
					More data for this Ligand-Target Pair

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