Found 12 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50213827
(CHEMBL351834)Show SMILES [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](CSc1ccc3ccccc3c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)C2)C(=O)NC(C)(C)C Show InChI InChI=1S/C42H52N6O5S/c1-42(2,3)47-41(53)36-21-29-13-6-7-14-30(29)23-48(36)24-37(49)35(25-54-31-18-16-26-10-4-5-12-28(26)20-31)46-40(52)34(22-38(43)50)45-39(51)33-19-17-27-11-8-9-15-32(27)44-33/h4-5,8-12,15-20,29-30,34-37,49H,6-7,13-14,21-25H2,1-3H3,(H2,43,50)(H,45,51)(H,46,52)(H,47,53)/t29-,30+,34-,35-,36-,37+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | <0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50213826
(CHEMBL164045)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C39H41N5O5S/c1-39(2,3)44-36(47)29-14-8-6-13-27(29)21-34(45)33(23-50-28-18-16-24-10-4-5-12-26(24)20-28)43-38(49)32(22-35(40)46)42-37(48)31-19-17-25-11-7-9-15-30(25)41-31/h4-20,32-34,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,49)(H,44,47)/t32-,33-,34+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| n/a | n/a | <0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286688
((S)-2-Acetylamino-N*1*-[(1R,2R)-3-(2-tert-butylcar...)Show SMILES CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C Show InChI InChI=1S/C31H38N4O5S/c1-19(36)33-25(17-28(32)38)30(40)34-26(18-41-23-14-13-20-9-5-6-10-21(20)15-23)27(37)16-22-11-7-8-12-24(22)29(39)35-31(2,3)4/h5-15,25-27,37H,16-18H2,1-4H3,(H2,32,38)(H,33,36)(H,34,40)(H,35,39)/t25-,26-,27+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286689
((S)-N*1*-[(1R,2R)-3-(2-tert-Butylcarbamoyl-phenyl)...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)25-15-9-7-12-23(25)19-30(41)29(21-46-24-13-5-4-6-14-24)39-34(45)28(20-31(36)42)38-33(44)27-18-17-22-11-8-10-16-26(22)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/t28-,29-,30+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM3414
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r| Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286690
(CHEMBL164158 | {(S)-1-[(1R,2R)-3-(2-tert-Butylcarb...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C37H42N4O6S/c1-37(2,3)41-34(44)29-16-10-9-15-27(29)20-32(42)31(23-48-28-18-17-25-13-7-8-14-26(25)19-28)39-35(45)30(21-33(38)43)40-36(46)47-22-24-11-5-4-6-12-24/h4-19,30-32,42H,20-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,44)/t30-,31-,32+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286691
((S)-N*1*-[(1R,2R)-3-((3S,4aS,8aS)-3-tert-Butylcarb...)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C38H50N6O5S/c1-38(2,3)43-37(49)32-19-25-12-7-8-13-26(25)21-44(32)22-33(45)31(23-50-27-14-5-4-6-15-27)42-36(48)30(20-34(39)46)41-35(47)29-18-17-24-11-9-10-16-28(24)40-29/h4-6,9-11,14-18,25-26,30-33,45H,7-8,12-13,19-23H2,1-3H3,(H2,39,46)(H,41,47)(H,42,48)(H,43,49)/t25-,26+,30-,31-,32-,33+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM519
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286684
(CHEMBL159378 | {(S)-1-[(1R,2R)-3-(2-tert-Butylcarb...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C33H40N4O6S/c1-33(2,3)37-30(40)25-17-11-10-14-23(25)18-28(38)27(21-44-24-15-8-5-9-16-24)35-31(41)26(19-29(34)39)36-32(42)43-20-22-12-6-4-7-13-22/h4-17,26-28,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t26-,27-,28+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286687
((S)-2-Acetylamino-N*1*-[(1R,2R)-3-(2-tert-butylcar...)Show SMILES CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N4O5S/c1-17(32)29-21(15-24(28)34)26(36)30-22(16-37-19-11-6-5-7-12-19)23(33)14-18-10-8-9-13-20(18)25(35)31-27(2,3)4/h5-13,21-23,33H,14-16H2,1-4H3,(H2,28,34)(H,29,32)(H,30,36)(H,31,35)/t21-,22-,23+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286685
(CHEMBL436034 | N-[3-(2-tert-Butylcarbamoyl-phenyl)...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)CCC(N)=O Show InChI InChI=1S/C29H35N3O4S/c1-29(2,3)32-28(36)23-11-7-6-10-21(23)17-25(33)24(31-27(35)15-14-26(30)34)18-37-22-13-12-19-8-4-5-9-20(19)16-22/h4-13,16,24-25,33H,14-15,17-18H2,1-3H3,(H2,30,34)(H,31,35)(H,32,36)/t24-,25+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | >80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50286686
(CHEMBL163275 | N-[(1R,2R)-3-(2-tert-Butylcarbamoyl...)Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)CCC(N)=O Show InChI InChI=1S/C25H33N3O4S/c1-25(2,3)28-24(32)19-12-8-7-9-17(19)15-21(29)20(27-23(31)14-13-22(26)30)16-33-18-10-5-4-6-11-18/h4-12,20-21,29H,13-16H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t20-,21+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | >150 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease |
Bioorg Med Chem Lett 5: 715-720 (1995)
Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR |
More data for this
Ligand-Target Pair | |
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