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Compile Data Set for Download or QSAR

Found 125 hits of ic50 for UniProtKB: P04798   
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 1A1


(Homo sapiens (Human))
BDBM50081717
PNG
(CHEMBL3422338)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H17ClO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3
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n/an/a 1.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081709
PNG
(CHEMBL3422257)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081710
PNG
(CHEMBL3422258)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F
Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3
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n/an/a 5.90n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081716
PNG
(CHEMBL3422337)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1
Show InChI InChI=1S/C22H17ClO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3
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n/an/a 6.40n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081712
PNG
(CHEMBL3422335)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3
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n/an/a 9.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081721
PNG
(CHEMBL3422341)
Show SMILES COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C24H22O7/c1-26-16-7-6-13(10-20(16)29-4)19-12-15(25)14-11-21(30-5)22-17(27-2)8-9-18(28-3)23(22)24(14)31-19/h6-12H,1-5H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
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 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081741
PNG
(CHEMBL3422346)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O
Show InChI InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11,23H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081875
PNG
(CHEMBL3422350)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081711
PNG
(CHEMBL3421639)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1
Show InChI InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081720
PNG
(CHEMBL3422340)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C23H20O6/c1-25-14-7-5-13(6-8-14)19-12-16(24)15-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(15)29-19/h5-12H,1-4H3
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n/an/a 13n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081934
PNG
(CHEMBL3422354)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C26H24FNO8.ClH/c1-31-17-7-8-18(32-2)22-21(17)19(33-3)12-16-23(30)26(35-10-9-34-20(29)13-28)24(36-25(16)22)14-5-4-6-15(27)11-14;/h4-8,11-12H,9-10,13,28H2,1-3H3;1H
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n/an/a 14n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081715
PNG
(CHEMBL3422336)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3
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n/an/a 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081718
PNG
(CHEMBL3422339)
Show SMILES COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C23H20O6/c1-25-16-8-6-5-7-13(16)19-12-15(24)14-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(14)29-19/h5-12H,1-4H3
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n/an/a 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081708
PNG
(CHEMBL3422358)
Show SMILES COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C32H36FNO11/c1-37-23-7-8-24(38-2)28-27(23)25(39-3)18-22-29(36)32(30(45-31(22)28)20-5-4-6-21(33)17-20)44-16-14-42-12-10-40-9-11-41-13-15-43-26(35)19-34/h4-8,17-18H,9-16,19,34H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081722
PNG
(CHEMBL3422342)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C25H24O8/c1-27-16-7-8-17(28-2)23-22(16)19(29-3)11-14-15(26)12-18(33-24(14)23)13-9-20(30-4)25(32-6)21(10-13)31-5/h7-12H,1-6H3
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n/an/a 23n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081878
PNG
(CHEMBL3422353)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
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n/an/a 27n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081873
PNG
(CHEMBL3422348)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1F
Show InChI InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3
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n/an/a 28n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081805
PNG
(CHEMBL3422347)
Show SMILES COc1ccc(OC)c2c3oc(-c4ccccc4)c(O)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C22H18O6/c1-25-14-9-10-15(26-2)18-17(14)16(27-3)11-13-19(23)20(24)21(28-22(13)18)12-7-5-4-6-8-12/h4-11,24H,1-3H3
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n/an/a 32n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50131044
PNG
(13H-Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one...)
Show SMILES O=c1c2ccccc2[nH]c2c3nc4ccccc4c3ccn12
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/h1-10,20H
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n/an/a 32n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s


Bioorg Med Chem Lett 13: 2535-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00469-4
BindingDB Entry DOI: 10.7270/Q2805341
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081876
PNG
(CHEMBL3422351)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3
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n/an/a 33n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081668
PNG
(CHEMBL3421640)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C30H32FNO10.ClH/c1-35-21-7-8-22(36-2)26-25(21)23(37-3)16-20-27(34)30(28(42-29(20)26)18-5-4-6-19(31)15-18)41-14-12-39-10-9-38-11-13-40-24(33)17-32;/h4-8,15-16H,9-14,17,32H2,1-3H3;1H
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n/an/a 36n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081937
PNG
(CHEMBL3422355)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C27H26FNO8.ClH/c1-14(29)27(31)36-11-10-35-26-23(30)17-13-20(34-4)21-18(32-2)8-9-19(33-3)22(21)25(17)37-24(26)15-6-5-7-16(28)12-15;/h5-9,12-14H,10-11,29H2,1-4H3;1H/t14-;/m0./s1
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n/an/a 39n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50214608
PNG
(CHEMBL279564 | pyrene)
Show SMILES c1cc2ccc3cccc4ccc(c1)c2c34
Show InChI InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
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n/an/a 41n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432680
PNG
(CHEMBL2347919)
Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C22H14O3/c1-2-13-24-17-10-7-16(8-11-17)21-14-19(23)22-18-6-4-3-5-15(18)9-12-20(22)25-21/h1,3-12,14H,13H2
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n/an/a 41n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
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 43n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081877
PNG
(CHEMBL3422352)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(Cl)c2)c(O)c1=O
Show InChI InChI=1S/C22H17ClO6/c1-26-14-7-8-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-5-4-6-12(23)9-11/h4-10,25H,1-3H3
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n/an/a 46n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50028963
PNG
(3-Phenyl-1H-naphtho[2,1-b]pyran-1-one | 3-Phenyl-b...)
Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
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n/an/a 54n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23409
PNG
(3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-...)
Show SMILES COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
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n/an/a 56n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
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



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 expressed in Escherichia coli membranes assessed as reduction in 7-ethoxyresorufin O-deethylation activity


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
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 60n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50134367
PNG
(2-[(Z)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene |...)
Show SMILES COc1cc(OC)cc(\C=C/c2cccs2)c1
Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5-
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n/an/a 61n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50108048
PNG
((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...)
Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1
Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+
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n/an/a 61n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1


J Med Chem 45: 160-4 (2001)


Article DOI: 10.1021/jm010298j
BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081874
PNG
(CHEMBL3422349)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(F)c2)c(O)c1=O
Show InChI InChI=1S/C22H17FO6/c1-26-14-7-8-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-5-4-6-12(23)9-11/h4-10,25H,1-3H3
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n/an/a 67n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081723
PNG
(CHEMBL3422343)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C29H24O6/c1-31-23-13-14-24(32-2)28-27(23)26(33-3)15-21-22(30)16-25(35-29(21)28)19-9-11-20(12-10-19)34-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
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n/an/a 68n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081667
PNG
(CHEMBL3422357)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;1H
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n/an/a 70n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50049391
PNG
(3,5,7-Trihydroxyflavone | 3,5,7-triOH-flavone | 3,...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O
Show InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
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n/an/a 77n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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n/an/a 80n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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n/an/a 86n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50084978
PNG
(3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-...)
Show SMILES COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
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n/an/a 88n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50241084
PNG
(3'-Methoxyapigenin | 4',5,7-trihydroxy-3'-methoxyf...)
Show SMILES COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
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n/an/a 95n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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n/an/a 110n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081740
PNG
(CHEMBL3422345)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(O)cc1
Show InChI InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11,23H,1-3H3
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n/an/a 114n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50325674
PNG
(3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-...)
Show SMILES COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
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n/an/a 120n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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n/an/a 140n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50108045
PNG
((trans)-5-(3,5-dimethoxystyryl)-1,2,3-trimethoxybe...)
Show SMILES COc1cc(OC)cc(\C=C\c2cc(OC)c(OC)c(OC)c2)c1
Show InChI InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3/b7-6+
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n/an/a 140n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1


J Med Chem 45: 160-4 (2001)


Article DOI: 10.1021/jm010298j
BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432678
PNG
(CHEMBL2347755)
Show SMILES O=c1cc(oc2ccc3OCC=Cc3c12)-c1ccccc1
Show InChI InChI=1S/C18H12O3/c19-14-11-17(12-5-2-1-3-6-12)21-16-9-8-15-13(18(14)16)7-4-10-20-15/h1-9,11H,10H2
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n/an/a 150n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50214612
PNG
(2-(1-propynyl)phenanthrene | CHEMBL253346)
Show SMILES CC#Cc1ccc2c(ccc3ccccc23)c1
Show InChI InChI=1S/C17H12/c1-2-5-13-8-11-17-15(12-13)10-9-14-6-3-4-7-16(14)17/h3-4,6-12H,1H3
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n/an/a 150n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 153n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081651
PNG
(CHEMBL3422356)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@@H](N)C(C)C)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C29H30FNO8.ClH/c1-15(2)24(31)29(33)38-12-11-37-28-25(32)18-14-21(36-5)22-19(34-3)9-10-20(35-4)23(22)27(18)39-26(28)16-7-6-8-17(30)13-16;/h6-10,13-15,24H,11-12,31H2,1-5H3;1H/t24-;/m0./s1
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n/an/a 192n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
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