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BDBM50355394 CHEMBL1834663

SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl

InChI Key: InChIKey=VJVZPGBCTGRTJD-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 = 50355394   
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 3A


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DBF as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 using CEC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a<100n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DBF as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using AMMC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using MFC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 using CEC as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair