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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 protease' and Ligand = 'BDBM50005701'   
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)
BDBM50005701
PNG
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.900n/an/an/an/an/an/an/an/a



Syntex Research Canada

Curated by ChEMBL


Assay Description
Binding affinity against HIV protease enzyme.(by Dixon analysis)


J Med Chem 35: 1318-20 (1992)


BindingDB Entry DOI: 10.7270/Q2W959T5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005701
PNG
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10n/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)


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


(Human immunodeficiency virus type 1)
BDBM50005701
PNG
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10n/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 (by Dixon analysis)


J Med Chem 35: 1318-20 (1992)


BindingDB Entry DOI: 10.7270/Q2W959T5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005701
PNG
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV protease


Bioorg Med Chem Lett 6: 435-438 (1996)


Article DOI: 10.1016/0960-894X(96)00034-0
BindingDB Entry DOI: 10.7270/Q2W095X8
More data for this
Ligand-Target Pair