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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 protease' and Ligand = 'BDBM50283721'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283721
PNG
(CHEMBL93082 | {(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H45N5O6/c1-32(2,3)36-30(41)26-16-10-11-17-37(26)20-27(38)24(18-22-12-6-4-7-13-22)34-29(40)25(19-28(33)39)35-31(42)43-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,38H,10-11,16-21H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-,27+/m0/s1
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory potency against HIV-1 protease


J Med Chem 36: 4152-60 (1994)


Article DOI: 10.1021/jm00078a003
BindingDB Entry DOI: 10.7270/Q2PK0HCT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283721
PNG
(CHEMBL93082 | {(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H45N5O6/c1-32(2,3)36-30(41)26-16-10-11-17-37(26)20-27(38)24(18-22-12-6-4-7-13-22)34-29(40)25(19-28(33)39)35-31(42)43-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,38H,10-11,16-21H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-,27+/m0/s1
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Article
n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease was determined


Bioorg Med Chem Lett 4: 2759-2762 (1994)


Article DOI: 10.1016/S0960-894X(01)80590-4
BindingDB Entry DOI: 10.7270/Q2930T3Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283721
PNG
(CHEMBL93082 | {(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H45N5O6/c1-32(2,3)36-30(41)26-16-10-11-17-37(26)20-27(38)24(18-22-12-6-4-7-13-22)34-29(40)25(19-28(33)39)35-31(42)43-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,38H,10-11,16-21H2,1-3H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-,27+/m0/s1
PDB
MMDB

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Syntex Research Canada

Curated by ChEMBL


Assay Description
Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Roche group)


J Med Chem 35: 1318-20 (1992)


Article DOI: 10.1021/jm00085a020
BindingDB Entry DOI: 10.7270/Q2W959T5
More data for this
Ligand-Target Pair