Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50029597 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) | BDBM50121513
((3aR,6S,7aS)-5-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C30H41N3O4S2/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)17-33-16-20-13-14-38-27(20)15-24(33)29(37)32-30(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,23+,24+,26-,27+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285964
((3aR,6S,7aS)-5-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C30H41N3O4S/c1-19-22(11-8-12-25(19)34)28(36)31-23(15-20-9-6-5-7-10-20)26(35)18-33-17-21-13-14-38-27(21)16-24(33)29(37)32-30(2,3)4/h5-12,21,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t21-,23+,24+,26-,27+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
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 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285962
(CHEMBL318217 | [(1R,2R)-3-((3aR,6S,7aS)-6-tert-But...)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H41N3O4S2/c1-30(2,3)32-28(35)25-16-27-22(14-15-38-27)17-33(25)18-26(34)24(20-39-23-12-8-5-9-13-23)31-29(36)37-19-21-10-6-4-7-11-21/h4-13,22,24-27,34H,14-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,24+,25+,26-,27+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285963
(CHEMBL99875 | [(1S,2R)-1-Benzyl-3-((3aR,6S,7aS)-6-...)Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H41N3O4S/c1-30(2,3)32-28(35)25-17-27-23(14-15-38-27)18-33(25)19-26(34)24(16-21-10-6-4-7-11-21)31-29(36)37-20-22-12-8-5-9-13-22/h4-13,23-27,34H,14-20H2,1-3H3,(H,31,36)(H,32,35)/t23-,24+,25+,26-,27+/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50061308
((3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C32H45N3O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(17-22-11-6-5-7-12-22)29(37)20-35-19-24-14-9-8-13-23(24)18-27(35)31(39)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-27,29,36-37H,8-9,13-14,17-20H2,1-4H3,(H,33,38)(H,34,39)/t23-,24+,26-,27-,29+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50285966
(CHEMBL317103 | [(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)OCc1ccccc1 Show InChI InChI=1S/C32H45N3O4/c1-32(2,3)34-30(37)28-19-25-16-10-11-17-26(25)20-35(28)21-29(36)27(18-23-12-6-4-7-13-23)33-31(38)39-22-24-14-8-5-9-15-24/h4-9,12-15,25-29,36H,10-11,16-22H2,1-3H3,(H,33,38)(H,34,37)/t25-,26+,27-,28-,29+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| n/a | n/a | 127 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory concentration required against HIV-1 protease |
Bioorg Med Chem Lett 5: 2885-2890 (1995)
Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45 |
More data for this
Ligand-Target Pair | |
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