new BindingDB logo
myBDB logout

BDBM2128 3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5-cyanopyridin-2-yl)thiourea::LY300046HCl Analog 13::N-[2-(2-Chloro-3-ethoxy-6-fluorophenethyl)]-N-[2-(5-cyanopyridyl)]thiourea::PETT deriv.

SMILES: CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl

InChI Key: InChIKey=DUNMXVXAKKVRJV-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 2128   
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2128
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl
Show InChI InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2128
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl
Show InChI InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (L100I)


(Human immunodeficiency virus type 1)
BDBM2128
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl
Show InChI InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair