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PubMed code 24900832

Compile data set for download or QSAR
Found 29 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010471
PNG
(CHEMBL3263999)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
Show InChI InChI=1S/C23H20FN3O5S/c1-14-18-9-8-17(31-16-6-4-3-5-7-16)13-20(18)32-23(28)19(14)12-15-10-11-26-22(21(15)24)27-33(29,30)25-2/h3-11,13,25H,12H2,1-2H3,(H,26,27)
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n/an/a 21n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 23n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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n/an/a 32n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010473
PNG
(CHEMBL3264001)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4cnccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-4-3-14(31-18-11-24-7-8-25-18)10-17(15)32-21(28)16(12)9-13-5-6-26-20(19(13)22)27-33(29,30)23-2/h3-8,10-11,23H,9H2,1-2H3,(H,26,27)
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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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002 | US11147816, RO512676...)
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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010467
PNG
(CHEMBL3263995)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-9-8-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)10-13-6-5-7-18(22-13)23-31(27,28)21-2/h5-9,11,21H,10H2,1-4H3,(H,22,23)
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n/an/a 70n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010469
PNG
(CHEMBL3092179)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C22H25N3O6S/c1-13-9-17-14(2)18(11-15-7-6-8-16(10-15)24-32(28,29)23-3)21(26)30-20(17)12-19(13)31-22(27)25(4)5/h6-10,12,23-24H,11H2,1-5H3
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n/an/a 78n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010472
PNG
(CHEMBL3264000)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-7-6-15(31-19-5-3-4-9-25-19)12-18(16)32-22(28)17(13)11-14-8-10-26-21(20(14)23)27-33(29,30)24-2/h3-10,12,24H,11H2,1-2H3,(H,26,27)
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n/an/a 81n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 300n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010466
PNG
(CHEMBL3263994)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)nc3oc2=O)c1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-8-9-17(29-20(26)24(3)4)22-18(15)30-19(25)16(12)11-13-6-5-7-14(10-13)23-31(27,28)21-2/h5-10,21,23H,11H2,1-4H3
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n/an/a 2.50E+3n/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 3A4


(Homo sapiens (Human))		BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 5.60E+3n/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 3A4


(Homo sapiens (Human))		BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.10E+4n/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 2C9


(Homo sapiens (Human))		BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002 | US11147816, RO512676...)
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 1.20E+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 3A4


(Homo sapiens (Human))		BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 1.30E+4n/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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.90E+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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.90E+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 3A4


(Homo sapiens (Human))		BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 2.60E+4n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010470
PNG
(CHEMBL3263998)
Show SMILES CNS(=O)(=O)Nc1ccnc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H24N4O6S/c1-12-8-16-13(2)17(10-15-9-14(6-7-23-15)24-32(28,29)22-3)20(26)30-19(16)11-18(12)31-21(27)25(4)5/h6-9,11,22H,10H2,1-5H3,(H,23,24)
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n/an/a 2.70E+4n/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 2C9


(Homo sapiens (Human))		BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 2.90E+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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010468
PNG
(CHEMBL3263997)
Show SMILES CNS(=O)(=O)Nc1cncc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C20H22N4O6S/c1-12-16-6-5-15(29-20(26)24(3)4)9-18(16)30-19(25)17(12)8-13-7-14(11-22-10-13)23-31(27,28)21-2/h5-7,9-11,21,23H,8H2,1-4H3
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n/an/a>5.00E+4n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50010474
PNG
(CHEMBL3264003)
Show SMILES CNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
Show InChI InChI=1S/C21H19N5O5S/c1-13-17-8-7-16(30-21-23-9-4-10-24-21)12-18(17)31-20(27)19(13)25-14-5-3-6-15(11-14)26-32(28,29)22-2/h3-12,22,25-26H,1-2H3
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n/an/a>5.00E+4n/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 2C9


(Homo sapiens (Human))		BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002 | US11147816, RO512676...)
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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 9.60E+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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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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 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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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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 2C9


(Homo sapiens (Human))		BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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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 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))		BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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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 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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002 | US11147816, RO512676...)
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 3A4


(Homo sapiens (Human))		BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002 | US11147816, RO512676...)
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 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
* indicates data uncertainty>20%