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BDBM50366546 CHEMBL1790832

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCC#CCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=NUJMMPJWMSLEBB-FTCBZOLSSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50366546   
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)
BDBM50366546
PNG
(CHEMBL1790832)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCC#CCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C81H122N14O20/c1-9-49(6)68(77(109)94-70(51(8)98)79(111)89-58(41-48(4)5)73(105)91-61(81(114)115)43-53-45-84-55-33-28-27-32-54(53)55)92-71(103)56(37-38-64(82)99)86-76(108)63-34-29-39-95(63)67(102)36-26-21-19-17-15-13-11-10-12-14-16-18-20-25-35-66(101)85-62(46-96)75(107)93-69(50(7)97)78(110)88-57(40-47(2)3)72(104)87-59(44-65(83)100)74(106)90-60(80(112)113)42-52-30-23-22-24-31-52/h22-24,27-28,30-33,45,47-51,56-63,68-70,84,96-98H,9,12-21,25-26,29,34-44,46H2,1-8H3,(H2,82,99)(H2,83,100)(H,85,101)(H,86,108)(H,87,104)(H,88,110)(H,89,111)(H,90,106)(H,91,105)(H,92,103)(H,93,107)(H,94,109)(H,112,113)(H,114,115)/t49-,50-,51+,56-,57+,58-,59+,60+,61-,62+,63-,68-,69+,70-/m0/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair