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BDBM50010494 CHEMBL321448::CHEMBL3350205::N*1*-[1-Benzyl-3-(3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-2-[(quinoline-2-carbonyl)-amino]-succinamide

SMILES: CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1

InChI Key: InChIKey=QWAXKHKRTORLEM-NDMNNEKCSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50010494   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50010494
PNG
(CHEMBL321448 | CHEMBL3350205 | N*1*-[1-Benzyl-3-(3...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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

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)
BDBM50010494
PNG
(CHEMBL321448 | CHEMBL3350205 | N*1*-[1-Benzyl-3-(3...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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

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