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BDBM50010498 CHEMBL115376::methyl 2-[1-(3-{2-carbamoyl-1-[1-(2-hydroxy-1-methylcarboxamidoethylcarboxamido)-3-methylbutylcarboxamido]ethylcarboxamido}-2-hydroxy-4-phenylbutyl)tetrahydro-1H-2-pyrrolylcarboxamido]-3-methylpentanoate

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC

InChI Key: InChIKey=OZXURBBJHFLDSZ-UCCGRHHTSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50010498   
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)
BDBM50010498
PNG
(CHEMBL115376 | methyl 2-[1-(3-{2-carbamoyl-1-[1-(2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
Show InChI InChI=1S/C37H59N7O10/c1-7-22(4)32(37(53)54-6)43-36(52)29-14-11-15-44(29)19-30(47)25(17-24-12-9-8-10-13-24)40-34(50)27(18-31(38)48)42-33(49)26(16-21(2)3)41-35(51)28(20-45)39-23(5)46/h8-10,12-13,21-22,25-30,32,45,47H,7,11,14-20H2,1-6H3,(H2,38,48)(H,39,46)(H,40,50)(H,41,51)(H,42,49)(H,43,52)/t22-,25-,26-,27-,28-,29-,30?,32-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 420n/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)
BDBM50010498
PNG
(CHEMBL115376 | methyl 2-[1-(3-{2-carbamoyl-1-[1-(2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
Show InChI InChI=1S/C37H59N7O10/c1-7-22(4)32(37(53)54-6)43-36(52)29-14-11-15-44(29)19-30(47)25(17-24-12-9-8-10-13-24)40-34(50)27(18-31(38)48)42-33(49)26(16-21(2)3)41-35(51)28(20-45)39-23(5)46/h8-10,12-13,21-22,25-30,32,45,47H,7,11,14-20H2,1-6H3,(H2,38,48)(H,39,46)(H,40,50)(H,41,51)(H,42,49)(H,43,52)/t22-,25-,26-,27-,28-,29-,30?,32-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 420n/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