Found 2203 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 [489-587]
(Human immunodeficiency virus type 1) | BDBM50614424
(CHEMBL478728) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| UniChem
| | n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50037527
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12 Show InChI InChI=1S/C39H47N5O6S/c1-39(2,3)42-38(48)32-25-44(51(49,50)34-17-9-14-27-15-10-18-40-35(27)34)20-19-43(32)24-30(45)22-29(21-26-11-5-4-6-12-26)37(47)41-36-31-16-8-7-13-28(31)23-33(36)46/h4-18,29-30,32-33,36,45-46H,19-25H2,1-3H3,(H,41,47)(H,42,48)/t29-,30+,32+,33-,36?/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Evaluated for the inhibition of HIV protease |
J Med Chem 37: 3443-51 (1994)
BindingDB Entry DOI: 10.7270/Q24J0D5K |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283729
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12 Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-12-6-9-26-10-7-15-40-34(26)33)19-18-43(31)23-29(45)21-28(20-25-13-16-39-17-14-25)36(47)41-35-30-11-5-4-8-27(30)22-32(35)46/h4-17,28-29,31-32,35,45-46H,18-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50600465
(CHEMBL5176682)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(F)cc1 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127974
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50562071
(CHEMBL319408)Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HIV1 protease |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283726
((S)-4-(4-Bromo-thiophen-2-ylmethyl)-1-[(2S,4R)-2-h...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H44BrN5O4S/c1-34(2,3)38-33(44)29-20-39(19-27-16-25(35)21-45-27)11-12-40(29)18-26(41)14-24(13-22-7-6-10-36-17-22)32(43)37-31-28-9-5-4-8-23(28)15-30(31)42/h4-10,16-17,21,24,26,29-31,41-42H,11-15,18-20H2,1-3H3,(H,37,43)(H,38,44)/t24-,26+,29+,30-,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM383
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 protease |
J Med Chem 40: 2440-4 (1997)
Article DOI: 10.1021/jm970195u
BindingDB Entry DOI: 10.7270/Q2WD417W |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127969
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50453057
(CHEMBL3085527)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1 Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27-,30+,33-,34-,36-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp and Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for its affinity against HIV-1 protease |
J Med Chem 34: 2305-14 (1991)
BindingDB Entry DOI: 10.7270/Q2862H21 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283732
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12 Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-14-6-11-26-12-8-16-40-34(26)33)18-17-43(31)23-29(45)20-28(19-25-9-7-15-39-22-25)36(47)41-35-30-13-5-4-10-27(30)21-32(35)46/h4-16,22,28-29,31-32,35,45-46H,17-21,23-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285450
(CHEMBL300140 | [(1S,2R)-1-Benzyl-3-((S)-4-[2,2']bi...)Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(s2)-c2cccs2)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C36H50N4O6S3/c1-24(2)33-30(15-19-49(33,44)45)46-35(43)37-27(20-25-10-7-6-8-11-25)29(41)23-40-17-16-39(22-28(40)34(42)38-36(3,4)5)21-26-13-14-32(48-26)31-12-9-18-47-31/h6-14,18,24,27-30,33,41H,15-17,19-23H2,1-5H3,(H,37,43)(H,38,42)/t27-,28-,29+,30+,33+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 Protease |
Bioorg Med Chem Lett 5: 185-190 (1995)
Article DOI: 10.1016/0960-894X(95)00005-E
BindingDB Entry DOI: 10.7270/Q2JS9QCJ |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127976
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES CC1(C)SCN([C@@H]1C(=O)NCc1c(Cl)cccc1Cl)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C34H37Cl2N3O6S/c1-34(2)30(32(43)37-17-23-24(35)12-8-13-25(23)36)39(19-46-34)33(44)26(40)16-21(15-20-9-4-3-5-10-20)31(42)38-29-22-11-6-7-14-28(22)45-18-27(29)41/h3-14,21,26-27,29-30,40-41H,15-19H2,1-2H3,(H,37,43)(H,38,42)/t21-,26+,27-,29+,30-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127970
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM9291
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r| Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 protease was determined in vitro |
J Med Chem 38: 305-17 (1995)
Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127977
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1nsc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C33H40N4O6S2/c1-19-24(20(2)45-36-19)16-34-31(41)29-33(3,4)44-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283723
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-19-32-31(47-27)10-15-46-32)13-14-41(29)20-26(42)17-25(16-23-8-11-37-12-9-23)34(44)38-33-28-7-5-4-6-24(28)18-30(33)43/h4-12,15,19,25-26,29-30,33,42-43H,13-14,16-18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM9291
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r| Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1 | PDB
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Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease. |
J Med Chem 41: 836-52 (1998)
Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50550778
(CHEMBL4741886)Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(=O)oc2cc(O)ccc12 |r| | PDB
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| n/a | n/a | 0.0530 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.111900
BindingDB Entry DOI: 10.7270/Q2D79G2V |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50562070
(CHEMBL17612)Show SMILES [H][C@](NC(=O)c1ccc2ccccc2n1)(C1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C | PDB
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| n/a | n/a | 0.0540 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HIV1 protease using H-Val-Ser-Gln-Am-(L-b-naphthyl-alanine)-Pro-Ile-Val-OH as substrate by HPLC method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM383
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease |
Bioorg Med Chem Lett 4: 499-504 (1994)
Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283722
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-18-25-10-15-46-35(25)47-28)13-14-41(30)20-27(42)17-26(16-23-8-11-37-12-9-23)33(44)38-32-29-7-5-4-6-24(29)19-31(32)43/h4-12,15,18,26-27,30-32,42-43H,13-14,16-17,19-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50037530
((S)-4-(4-Bromo-2-mercapto-benzyl)-1-[(2S,4R)-2-hyd...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C37H47BrN4O4S/c1-37(2,3)40-36(46)31-23-41(21-26-13-14-28(38)20-33(26)47)15-16-42(31)22-29(43)18-27(17-24-9-5-4-6-10-24)35(45)39-34-30-12-8-7-11-25(30)19-32(34)44/h4-14,20,27,29,31-32,34,43-44,47H,15-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t27-,29+,31+,32-,34?/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Evaluated for the inhibition of HIV protease |
J Med Chem 37: 3443-51 (1994)
BindingDB Entry DOI: 10.7270/Q24J0D5K |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM383
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 protease was determined in vitro |
J Med Chem 38: 305-17 (1995)
Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM383
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1 | PDB
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Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease. |
J Med Chem 41: 836-52 (1998)
Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50422338
(CHEMBL136146)Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1 Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26?,28+,29+,30+,31?/m1/s1 | PDB
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University of Missouri-St. Louis
Curated by ChEMBL
| Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme. |
J Med Chem 43: 4446-51 (2000)
BindingDB Entry DOI: 10.7270/Q2S75HMB |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127970
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1 | PDB
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| n/a | n/a | 0.0620 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127970
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50600447
(CHEMBL5174561)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127968
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C35H41N3O6S/c1-22-11-7-8-14-24(22)19-36-33(42)31-35(2,3)45-21-38(31)34(43)27(39)18-25(17-23-12-5-4-6-13-23)32(41)37-30-26-15-9-10-16-29(26)44-20-28(30)40/h4-16,25,27-28,30-31,39-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t25-,27+,28-,30+,31-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127972
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1noc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C33H40N4O7S/c1-19-24(20(2)44-36-19)16-34-31(41)29-33(3,4)45-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1 | PDB
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| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM9141
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1cc2cnccc2o1 |r| Show InChI InChI=1S/C38H44F3N5O6/c1-37(2,33-18-26-19-42-13-12-31(26)52-33)46-15-14-45(29(21-46)36(50)43-23-38(39,40)41)20-27(47)17-25(16-24-8-4-3-5-9-24)35(49)44-34-28-10-6-7-11-32(28)51-22-30(34)48/h3-13,18-19,25,27,29-30,34,47-48H,14-17,20-23H2,1-2H3,(H,43,50)(H,44,49)/t25-,27+,29+,30-,34+/m1/s1 | PDB
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| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against wild-type HIV-1 protease |
Bioorg Med Chem Lett 12: 2423-6 (2002)
BindingDB Entry DOI: 10.7270/Q2K35T0R |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50600463
(CHEMBL5200970)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(F)cc1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50116913
((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1 | PDB
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| n/a | n/a | 0.0750 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzyme |
Bioorg Med Chem Lett 12: 2419-22 (2002)
BindingDB Entry DOI: 10.7270/Q2PV6JQR |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50600454
(CHEMBL5204718)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0770 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50600456
(CHEMBL5193294)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0780 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50116913
((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against wild-type HIV-1 protease |
Bioorg Med Chem Lett 12: 2423-6 (2002)
BindingDB Entry DOI: 10.7270/Q2K35T0R |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127969
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127974
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50572548
(CHEMBL4865743)Show SMILES COc1ccc(cn1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0810 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113498
BindingDB Entry DOI: 10.7270/Q2XW4PMT |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50283733
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-18-32-31(47-27)10-14-46-32)12-13-41(29)20-26(42)16-25(15-23-7-6-11-37-19-23)34(44)38-33-28-9-5-4-8-24(28)17-30(33)43/h4-11,14,18-19,25-26,29-30,33,42-43H,12-13,15-17,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Human Immunodeficiency virus-1 protease |
Bioorg Med Chem Lett 4: 2769-2774 (1994)
Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50604234
(CHEMBL5179241)Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114251
BindingDB Entry DOI: 10.7270/Q2222ZWX |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM842
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12 |r| Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
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| CHEMBL
PC cid
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| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Alcal£
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease. |
J Med Chem 41: 836-52 (1998)
Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50422319
(CHEMBL138828)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)C(O)c2ccccc12 Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28?,29?,30-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Missouri-St. Louis
Curated by ChEMBL
| Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme. |
J Med Chem 43: 4446-51 (2000)
BindingDB Entry DOI: 10.7270/Q2S75HMB |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285455
(CHEMBL293992 | [(1S,2R)-3-((S)-4-Benzo[b]thiophen-...)Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cc3ccccc3s2)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C36H50N4O6S2/c1-24(2)33-31(15-18-48(33,44)45)46-35(43)37-28(19-25-11-7-6-8-12-25)30(41)23-40-17-16-39(22-29(40)34(42)38-36(3,4)5)21-27-20-26-13-9-10-14-32(26)47-27/h6-14,20,24,28-31,33,41H,15-19,21-23H2,1-5H3,(H,37,43)(H,38,42)/t28-,29-,30+,31+,33+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 Protease |
Bioorg Med Chem Lett 5: 185-190 (1995)
Article DOI: 10.1016/0960-894X(95)00005-E
BindingDB Entry DOI: 10.7270/Q2JS9QCJ |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50408979
(CHEMBL103400)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)[C@H](O)c2ccccc12 Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28-,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description
Inhibitory activity against HIV-1 protease. |
J Med Chem 43: 3020-32 (2000)
BindingDB Entry DOI: 10.7270/Q2HM59P2 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM842
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12 |r| Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of HIV-1 protease |
J Med Chem 38: 305-17 (1995)
Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50127969
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12 Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of wild type HIV protease |
Bioorg Med Chem Lett 13: 1821-4 (2003)
BindingDB Entry DOI: 10.7270/Q27S7N41 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50219019
(CHEMBL422323)Show SMILES Cn1nc(cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)[C@@H](C2)C(=O)NC(C)(C)C)s1)C(F)(F)F Show InChI InChI=1S/C40H49F3N6O4S/c1-39(2,3)45-38(53)32-24-48(23-29-14-15-34(54-29)31-21-35(40(41,42)43)46-47(31)4)16-17-49(32)22-28(50)19-27(18-25-10-6-5-7-11-25)37(52)44-36-30-13-9-8-12-26(30)20-33(36)51/h5-15,21,27-28,32-33,36,50-51H,16-20,22-24H2,1-4H3,(H,44,52)(H,45,53)/t27-,28+,32+,33-,36+/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease |
Bioorg Med Chem Lett 12: 529-32 (2002)
BindingDB Entry DOI: 10.7270/Q2348JPJ |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50219020
(CHEMBL421786)Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(s2)-c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease |
Bioorg Med Chem Lett 12: 529-32 (2002)
BindingDB Entry DOI: 10.7270/Q2348JPJ |
More data for this
Ligand-Target Pair | |
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