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BDBM50010462 CHEBI:78825::CHEMBL3264002

SMILES: CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F

InChI Key: InChIKey=LMMJFBMMJUMSJS-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50010462   
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 2C9


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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n/an/a 56n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of N...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair