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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 protease' and Ligand = 'BDBM50010496'   
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)
BDBM50010496
PNG
(Benzyloxycarbonyl-Asn-Phe-[R]-[CH(OH)CH2N]-decahyd...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31?,32?,33-,34-,35?,36+,38-,39-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>100n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010496
PNG
(Benzyloxycarbonyl-Asn-Phe-[R]-[CH(OH)CH2N]-decahyd...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31?,32?,33-,34-,35?,36+,38-,39-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>100n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair