Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50001623   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288345 (CHEMBL4159139) Show SMILES [H][C@@](NC(=O)c1cc2ccccc2o1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C40H46N4O7S/c1-24-11-10-12-25(2)29(24)21-41-38(48)35-40(3,4)52-23-44(35)39(49)34(45)30(19-26-13-6-5-7-14-26)42-37(47)33(28-17-18-50-22-28)43-36(46)32-20-27-15-8-9-16-31(27)51-32/h5-16,20,28,30,33-35,45H,17-19,21-23H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)/t28-,30-,33-,34-,35+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	678	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.73E+3	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288347 (CHEMBL4160986) Show SMILES CC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C |r| Show InChI InChI=1S/C39H46N4O6S/c1-23(2)32(42-35(45)31-20-27-17-10-11-18-30(27)49-31)36(46)41-29(19-26-15-8-7-9-16-26)33(44)38(48)43-22-50-39(5,6)34(43)37(47)40-21-28-24(3)13-12-14-25(28)4/h7-18,20,23,29,32-34,44H,19,21-22H2,1-6H3,(H,40,47)(H,41,46)(H,42,45)/t29-,32-,33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288356 (CHEMBL4168317) Show SMILES [H][C@@](NC(=O)COc1cccc(c1)N(C)C)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C41H53N5O7S/c1-26-12-10-13-27(2)32(26)22-42-39(50)37-41(3,4)54-25-46(37)40(51)36(48)33(20-28-14-8-7-9-15-28)43-38(49)35(29-18-19-52-23-29)44-34(47)24-53-31-17-11-16-30(21-31)45(5)6/h7-17,21,29,33,35-37,48H,18-20,22-25H2,1-6H3,(H,42,50)(H,43,49)(H,44,47)/t29-,33-,35-,36-,37+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	165	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288359 (CHEMBL4164025) Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C38H43N5O7S/c1-22-11-10-12-23(2)26(22)20-40-36(48)33-38(3,4)51-21-43(33)37(49)32(45)27(17-24-13-6-5-7-14-24)41-34(46)28(19-31(39)44)42-35(47)30-18-25-15-8-9-16-29(25)50-30/h5-16,18,27-28,32-33,45H,17,19-21H2,1-4H3,(H2,39,44)(H,40,48)(H,41,46)(H,42,47)/t27-,28-,32-,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	61	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288360 (CHEMBL4163344) Show SMILES [H][C@@](NC(=O)c1cnc2ccccc2n1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C39H44N6O6S/c1-24-11-7-8-14-26(24)20-41-37(49)34-39(2,3)52-23-45(34)38(50)33(46)30(19-25-12-5-4-6-13-25)43-36(48)32(27-17-18-51-22-27)44-35(47)31-21-40-28-15-9-10-16-29(28)42-31/h4-16,21,27,30,32-34,46H,17-20,22-23H2,1-3H3,(H,41,49)(H,43,48)(H,44,47)/t27-,30-,32-,33-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	95	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288362 (CHEMBL4160405) Show SMILES [H][C@@](NC(=O)COc1cccc(Nc2ccccc2)c1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C45H53N5O7S/c1-29-13-11-14-30(2)36(29)25-46-43(54)41-45(3,4)58-28-50(41)44(55)40(52)37(23-31-15-7-5-8-16-31)48-42(53)39(32-21-22-56-26-32)49-38(51)27-57-35-20-12-19-34(24-35)47-33-17-9-6-10-18-33/h5-20,24,32,37,39-41,47,52H,21-23,25-28H2,1-4H3,(H,46,54)(H,48,53)(H,49,51)/t32-,37-,39-,40-,41+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	226	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288363 (CHEMBL4173216) Show SMILES [H][C@@](NC(=O)c1cc2cccc(OC)c2o1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50180655 (A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.16E+3	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288363 (CHEMBL4173216) Show SMILES [H][C@@](NC(=O)c1cc2cccc(OC)c2o1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of DRV-resistant protease V32I/L33F/I54M/V82I mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288363 (CHEMBL4173216) Show SMILES [H][C@@](NC(=O)c1cc2cccc(OC)c2o1)(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C)[C@@]1([H])CCOC1 |r| Show InChI InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of DRV-resistant protease V32I/L33F/I54M/I84V mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	112	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of DRV-resistant protease V32I/L33F/I54M/I84V mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288364 (CHEMBL4160695) Show SMILES COc1cccc2cc(oc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C |r| Show InChI InChI=1S/C39H45N5O8S/c1-22-11-9-12-23(2)26(22)20-41-37(49)34-39(3,4)53-21-44(34)38(50)32(46)27(17-24-13-7-6-8-14-24)42-35(47)28(19-31(40)45)43-36(48)30-18-25-15-10-16-29(51-5)33(25)52-30/h6-16,18,27-28,32,34,46H,17,19-21H2,1-5H3,(H2,40,45)(H,41,49)(H,42,47)(H,43,48)/t27-,28-,32-,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	84	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288365 (CHEMBL4165197) Show SMILES COc1cccc2cc(oc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C |r| Show InChI InChI=1S/C40H48N4O7S/c1-23(2)32(43-36(46)31-20-27-17-12-18-30(50-7)34(27)51-31)37(47)42-29(19-26-15-9-8-10-16-26)33(45)39(49)44-22-52-40(5,6)35(44)38(48)41-21-28-24(3)13-11-14-25(28)4/h8-18,20,23,29,32-33,35,45H,19,21-22H2,1-7H3,(H,41,48)(H,42,47)(H,43,46)/t29-,32-,33-,35+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	309	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Inhibition of DRV-resistant protease V32I/L33F/I54M/V82I mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...				J Med Chem 61: 5138-5153 (2018) Article DOI: 10.1021/acs.jmedchem.7b01709 BindingDB Entry DOI: 10.7270/Q2T15651
					More data for this Ligand-Target Pair				3D Structure (crystal)