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PubMed code 28259840

Compile data set for download or QSAR
Found 83 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
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 2n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5[alpha] using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate in pres...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 10n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 25n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 30n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 31n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 32n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 50n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 54n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239039
PNG
(CHEMBL4098122)
Show SMILES O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
Show InChI InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H
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n/an/a 55n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 60n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 60n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5[alpha] using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate in pres...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 66n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 70n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 77n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 100n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 120n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 120n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 141n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 149n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 151n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239039
PNG
(CHEMBL4098122)
Show SMILES O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
Show InChI InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H
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n/an/a 260n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 268n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 477n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 790n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 1.09E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.19E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>1.20E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.28E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>4.50E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 4.52E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 8.20E+3n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substr...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a 1.43E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50239034
PNG
(CHEMBL4084413)
Show SMILES Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Show InChI InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50239035
PNG
(CHEMBL4081914)
Show SMILES COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50188337
PNG
(CHEMBL2058057)
Show SMILES Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50019170
PNG
(2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-...)
Show SMILES COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50239037
PNG
(CHEMBL4100866)
Show SMILES Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50239038
PNG
(CHEMBL4074105)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20)
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n/an/a 4.05E+5n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...

Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%