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BDBM2717 1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimethoxyphenyl)ethyl]urea::CHEMBL287317::N-[2-(3,6-Dimethoxy-2-fluorophenethyl)]-N-[2-(5-chloropyridyl)]urea::urea-PETT deriv. 2

SMILES: COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F

InChI Key: InChIKey=KMIKBHPGALQZDC-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 2717   
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)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/a7.837



Medivir AB



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 42: 4150-60 (1999)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q25X273G
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/a7.837



Medivir AB



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 42: 4150-60 (1999)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q25X273G
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 140n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 140n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2717
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O3/c1-23-12-4-5-13(24-2)15(18)11(12)7-8-19-16(22)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,22)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 224n/an/an/an/a7.837



Medivir AB



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 42: 4150-60 (1999)


Article DOI: 10.1021/jm950539l
BindingDB Entry DOI: 10.7270/Q25X273G
More data for this
Ligand-Target Pair