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BDBM50380516 CHEMBL2019025

SMILES: FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1

InChI Key: InChIKey=RDJRSUIPIPBMAH-UHFFFAOYSA-N

Data: 1 KI  8 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 9 hits for monomerid = 50380516   
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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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3.20E+3n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 1.07E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 2.23E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 2.85E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
PDB
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Reactome pathway
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair