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BDBM50191464 CHEMBL212749::methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(2S)-1-[(5-acetamido-2-methoxyphenyl)formohydrazido]-3-methyl-1-oxobutan-2-yl]carbamoyl}propoxy)naphthalen-2-yl]oxy}butanamido)-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanoate

SMILES: COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)C(C)C)C(C)C

InChI Key: InChIKey=PZNQVYNNPGQNCM-HVWIWKRUSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50191464   
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)
BDBM50191464
PNG
(CHEMBL212749 | methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)C(C)C)C(C)C
Show InChI InChI=1S/C50H71N7O12/c1-28(2)24-39(47(62)55-45(31(7)8)50(65)67-11)52-48(63)43(29(3)4)53-41(59)14-12-22-68-36-19-16-33-17-20-37(26-34(33)25-36)69-23-13-15-42(60)54-44(30(5)6)49(64)57-56-46(61)38-27-35(51-32(9)58)18-21-40(38)66-10/h16-21,25-31,39,43-45H,12-15,22-24H2,1-11H3,(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,64)/t39-,43-,44-,45-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
200n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease dimerization


J Med Chem 49: 4657-64 (2006)


Article DOI: 10.1021/jm060576k
BindingDB Entry DOI: 10.7270/Q2KD1XJR
More data for this
Ligand-Target Pair