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BDBM2127 3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5-iodopyridin-2-yl)thiourea::LY300046HCl Analog 12::N-[2-(2-Chloro-3-ethoxy-6-fluorophenethyl)]-N-[2-(5-iodopyridyl)]thiourea::PETT deriv.

SMILES: CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl

InChI Key: InChIKey=JJMUSKOQMJXJNA-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 = 2127   
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)
BDBM2127
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
Show InChI InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/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)
BDBM2127
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
Show InChI InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/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)
BDBM2127
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
Show InChI InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
PDB
MMDB

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