Found 49 hits Enz. Inhib. hit(s) with all data for entry = 50042217 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) | 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
| Article
PubMed
| n/a | n/a | 0.0500 | 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) | 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 | 0.0600 | 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) | 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
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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) | BDBM1046
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(O)cc2)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.160 | 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) | BDBM1039
(CHEMBL297620 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(C)(C)C)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-25(17-19-28)20-27(34(42)39-33-29-15-11-10-14-26(29)22-32(33)41)23-31(40)30(21-24-12-8-7-9-13-24)38-35(43)44-37(4,5)6/h7-19,27,30-33,40-41H,20-23H2,1-6H3,(H,38,43)(H,39,42)/t27-,30+,31+,32-,33+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.170 | 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) | BDBM50035633
(CHEMBL111143 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)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)COc2ccccc12 Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.180 | 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) | BDBM50035635
(CHEMBL322984 | [(1S,2S,4R)-1-Benzyl-4-((1S,2S,3R)-...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12 Show InChI InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30+,31-,32+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.190 | 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) | 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
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| PDB
Article
PubMed
| n/a | n/a | 0.230 | 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 | 
3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM1031
(CHEMBL265514 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@H](C\C=C\c2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C35H42N2O5/c1-35(2,3)42-34(41)36-29(21-25-15-8-5-9-16-25)30(38)23-27(19-12-17-24-13-6-4-7-14-24)33(40)37-32-28-20-11-10-18-26(28)22-31(32)39/h4-18,20,27,29-32,38-39H,19,21-23H2,1-3H3,(H,36,41)(H,37,40)/b17-12+/t27-,29+,30+,31-,32+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.230 | 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) | BDBM1030
(CHEMBL296115 | L-685,434 | Urethane deriv. 1 | ter...)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)Cc2ccccc12 |r| Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.25 | 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) | BDBM50035630
(CHEMBL108918 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,27-,28-,29+,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.25 | 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) | BDBM1040
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(F)(F)F)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.260 | 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) | BDBM1036
(CHEMBL295904 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)[N+]([O-])=O)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H39N3O7/c1-33(2,3)43-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(16-14-22)36(41)42)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.270 | 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) | BDBM1038
(CHEMBL265516 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(C)cc2)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.290 | 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) | BDBM1037
(CHEMBL296493 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(N)cc2)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20,34H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.310 | 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) | BDBM50035628
(CHEMBL430692 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(18-21-9-5-4-6-10-21)27(36)20-24(17-22-13-15-33-16-14-22)30(38)35-29-25-12-8-7-11-23(25)19-28(29)37/h4-16,24,26-29,36-37H,17-20H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,29+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
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UniChem
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PubMed
| n/a | n/a | 0.520 | 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) | BDBM1041
(CHEMBL47514 | Hydroxyethylene dipeptide isostere 3...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2c(F)c(F)c(F)c(F)c2F)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
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PC sid
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PubMed
| n/a | n/a | 0.600 | 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) | BDBM50035631
(CHEMBL325551 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)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)CCc2ccccc12 Show InChI InChI=1S/C34H42N2O5/c1-34(2,3)41-33(40)35-28(21-24-14-8-5-9-15-24)30(38)22-26(20-23-12-6-4-7-13-23)32(39)36-31-27-17-11-10-16-25(27)18-19-29(31)37/h4-17,26,28-31,37-38H,18-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,28+,29-,30+,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | 0.690 | 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) | BDBM50422052
(CHEMBL109952 | L-700417)Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
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| MMDB
Article
PubMed
| n/a | n/a | 0.690 | 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) | BDBM1035
(CHEMBL296855 | Hydroxyethylene dipeptide isostere ...)Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(I)cc2)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C33H39IN2O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 0.720 | 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) | BDBM50422053
(CHEMBL322037)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)\C=C(\Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C33H38N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,21,27-30,36-37H,18-20H2,1-3H3,(H,34,39)(H,35,38)/b25-21-/t27-,28-,29+,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 1.30 | 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) | BDBM50035634
(CHEMBL268512 | [(1S,2S,4S)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H40N2O6/c1-34(2,3)42-33(41)35-27(18-22-12-6-4-7-13-22)29(38)21-25(20-28(37)23-14-8-5-9-15-23)32(40)36-31-26-17-11-10-16-24(26)19-30(31)39/h4-17,25,27,29-31,38-39H,18-21H2,1-3H3,(H,35,41)(H,36,40)/t25-,27+,29+,30-,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.40 | 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) | BDBM9292
((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
| Article
PubMed
| n/a | n/a | 5.40 | 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) | BDBM50422049
(CHEMBL322577)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24-,26+,27+,28-,30-,31+,32-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 7.60 | 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) | BDBM50035636
(CHEMBL108960 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](C)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 7.80 | 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) | BDBM50035627
(CHEMBL444057 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1C=CC[C@H]1O |c:33| Show InChI InChI=1S/C29H38N2O5/c1-29(2,3)36-28(35)31-24(18-21-13-8-5-9-14-21)26(33)19-22(17-20-11-6-4-7-12-20)27(34)30-23-15-10-16-25(23)32/h4-15,22-26,32-33H,16-19H2,1-3H3,(H,30,34)(H,31,35)/t22-,23+,24+,25-,26+/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 9.5 | 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) | BDBM50035623
(CHEMBL321641 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC=C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C29H38N2O5/c1-5-11-21(27(34)31-26-22-15-10-9-14-20(22)17-25(26)33)18-24(32)23(16-19-12-7-6-8-13-19)30-28(35)36-29(2,3)4/h5-10,12-15,21,23-26,32-33H,1,11,16-18H2,2-4H3,(H,30,35)(H,31,34)/t21-,23+,24+,25-,26+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 28 | 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) | BDBM835
(Benzocycloalkyl Amines deriv. 5 | tert-butyl N-[(2...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc12 |r| Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(21-24-14-8-5-9-15-24)30(36)22-26(20-23-12-6-4-7-13-23)31(37)34-28-19-18-25-16-10-11-17-27(25)28/h4-17,26,28-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t26-,28+,29+,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | 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) | BDBM50455440
(CHEMBL2367850)Show SMILES [H][C@](O)(C[C@@]([H])(Cc1ccccc1)C(=O)N[C@H](CO)c1ccccc1)[C@]([H])(Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C32H40N2O5/c1-32(2,3)39-31(38)34-27(20-24-15-9-5-10-16-24)29(36)21-26(19-23-13-7-4-8-14-23)30(37)33-28(22-35)25-17-11-6-12-18-25/h4-18,26-29,35-36H,19-22H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+,28-,29+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 39 | 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) | BDBM50035638
(CHEMBL110348 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)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)COc2ccccc12 Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28+,30-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 41 | 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) | BDBM50422050
(CHEMBL106530)Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)Nc1ccc2ccccc2n1 Show InChI InChI=1S/C40H55N5O4/c1-26(2)36(39(49)42-35-20-19-28-15-11-12-18-33(28)41-35)43-37(47)31(21-27-13-7-6-8-14-27)22-32(46)25-45-24-30-17-10-9-16-29(30)23-34(45)38(48)44-40(3,4)5/h6-8,11-15,18-20,26,29-32,34,36,46H,9-10,16-17,21-25H2,1-5H3,(H,43,47)(H,44,48)(H,41,42,49)/t29-,30+,31+,32-,34-,36-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | 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) | BDBM50035632
((1R,2R)-1-((2R,4S,5S)-2-Benzyl-5-tert-butoxycarbon...)Show SMILES COC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 Show InChI InChI=1S/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/t26-,28-,29+,30+,31+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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PC sid
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| n/a | n/a | 66 | 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) | BDBM758
(CHEMBL277034 | Hydroxyethylene deriv. 9 | tert-but...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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PubMed
| n/a | n/a | 115 | 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) | BDBM50035637
(CHEMBL108471 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1O Show InChI InChI=1S/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/t23-,24+,25+,26-,27+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
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PubMed
| n/a | n/a | 123 | 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) | BDBM833
(Benzocycloalkyl Amines deriv. 3 | Benzocycloalkyl ...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1 |r| Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,29+,30+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 129 | 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) | BDBM50455439
(CHEMBL2367852)Show SMILES [H][C@](C)(NC(=O)[C@]([H])(Cc1ccccc1)C[C@]([H])(O)[C@]([H])(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1 Show InChI InChI=1S/C32H40N2O4/c1-23(26-18-12-7-13-19-26)33-30(36)27(20-24-14-8-5-9-15-24)22-29(35)28(21-25-16-10-6-11-17-25)34-31(37)38-32(2,3)4/h5-19,23,27-29,35H,20-22H2,1-4H3,(H,33,36)(H,34,37)/t23-,27-,28+,29+/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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PubMed
| n/a | n/a | 145 | 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) | BDBM50455442
(CHEMBL2367848)Show SMILES [H][C@](O)(C[C@@]([H])(Cc1ccccc1)C(=O)N[C@@]([H])(C(C)C)C(O)=O)[C@]([H])(Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23+,24+,25+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 162 | 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) | BDBM50035629
(CHEMBL105299 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,34+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 214 | 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) | BDBM50283119
(CHEMBL69604 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(1R,2...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28+,29+,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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PC sid
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| Article
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| n/a | n/a | 229 | 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) | BDBM50422278
(CHEMBL168314)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-19(13-16-9-5-4-6-10-16)20(28)15-22(30)27-23-18-12-8-7-11-17(18)14-21(23)29/h4-12,19-21,23,28-29H,13-15H2,1-3H3,(H,26,31)(H,27,30)/t19-,20-,21+,23-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 562 | 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) | BDBM50422048
(CHEMBL107259)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1 Show InChI InChI=1S/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/t21-,22-,23+,24+/m1/s1 | PDB
MMDB
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B.MOAD
DrugBank
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PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | 589 | 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) | BDBM50455441
(CHEMBL2367851)Show SMILES [H][C@@](CO)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@]([H])(O)[C@]([H])(Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C33H42N2O5/c1-33(2,3)40-32(39)35-29(21-26-17-11-6-12-18-26)30(37)22-27(19-24-13-7-4-8-14-24)31(38)34-28(23-36)20-25-15-9-5-10-16-25/h4-18,27-30,36-37H,19-23H2,1-3H3,(H,34,38)(H,35,39)/t27-,28+,29+,30+/m1/s1 | PDB
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B.MOAD
DrugBank
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PC sid
UniChem
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PubMed
| n/a | n/a | 692 | 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) | BDBM50422054
(CHEMBL111175)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCCN([C@@H]2[C@H](O)Cc3ccccc23)C1=O |r| Show InChI InChI=1S/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/t29-,30+,31-,32-,36+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
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PubMed
| n/a | n/a | 1.26E+3 | 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) | BDBM50014151
(((1S,2R,3R,4S)-1-Benzyl-4-tert-butoxycarbonylamino...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1 | PDB
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B.MOAD
DrugBank
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| Article
PubMed
| n/a | n/a | 1.38E+3 | 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) | BDBM50035641
(CHEMBL110385 | [(1S,2S)-1-Benzyl-2-hydroxy-4-((1S,...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/t20-,21-,22+,24-/m0/s1 | PDB
MMDB
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B.MOAD
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.95E+3 | 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) | BDBM50006824
(CHEMBL82338 | [(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-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)OC(C)(C)C Show InChI InChI=1S/C29H47N3O4/c1-28(2,3)31-26(34)24-17-21-14-10-11-15-22(21)18-32(24)19-25(33)23(16-20-12-8-7-9-13-20)30-27(35)36-29(4,5)6/h7-9,12-13,21-25,33H,10-11,14-19H2,1-6H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.02E+3 | 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) | BDBM50422055
(CHEMBL106005)Show SMILES CC(C)(C)OC(=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 Show InChI InChI=1S/C28H40N2O5/c1-27(2,3)34-25(32)20-30(18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)29-26(33)35-28(4,5)6/h7-16,23-24,31H,17-20H2,1-6H3,(H,29,33)/t23-,24+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.68E+3 | 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) | BDBM50422051
(CHEMBL323225)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C31H56N4O3/c1-30(2,3)32-28(37)26-15-21-11-7-9-13-23(21)17-34(26)19-25(36)20-35-18-24-14-10-8-12-22(24)16-27(35)29(38)33-31(4,5)6/h21-27,36H,7-20H2,1-6H3,(H,32,37)(H,33,38)/t21-,22-,23+,24+,26-,27-/m0/s1 | PDB
MMDB
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B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.76E+3 | 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) | BDBM50035624
(CHEMBL106657 | [(1S,2S,4R)-1-Benzyl-4-(cyclohexylm...)Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.02E+4 | 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 | |
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