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Compile Data Set for Download or QSAR

Found 2121 hits of ic50 for UniProtKB: P05177   
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 1A


(Homo sapiens (human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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PubMed
n/an/a 1.5n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.029
BindingDB Entry DOI: 10.7270/Q2QF8VPZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50108053
PNG
((3,5-Dimethoxy-benzylidene)-(2,4-dimethoxy-phenyl)...)
Show SMILES COc1ccc(\N=C\c2cc(OC)cc(OC)c2)c(OC)c1
Show InChI InChI=1S/C17H19NO4/c1-19-13-5-6-16(17(10-13)22-4)18-11-12-7-14(20-2)9-15(8-12)21-3/h5-11H,1-4H3/b18-11+
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n/an/a>2n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2


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 1A


(Homo sapiens (human))
BDBM50325213
PNG
(2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophe...)
Show SMILES CC(C)(C)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H20BrCl2N7S/c1-24(2,3)23-31-30-22(35-23)20-17(11-33-13-28-12-29-33)21(14-4-6-15(25)7-5-14)34(32-20)19-9-8-16(26)10-18(19)27/h4-10,12-13H,11H2,1-3H3
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n/an/a 2.70n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 3.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 6n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 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 1A


(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 6n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


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 1A


(Homo sapiens (human))
BDBM50136037
PNG
(1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532)
Show SMILES CCCCOc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Taisho Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Concentration required to inhibit cytochrome P450 1A2.


J Med Chem 46: 5416-27 (2003)


Article DOI: 10.1021/jm020557k
BindingDB Entry DOI: 10.7270/Q2QF8S96
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 7n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


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 1A


(Homo sapiens (human))
BDBM50136037
PNG
(1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532)
Show SMILES CCCCOc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 1A2


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50259240
PNG
((5-(1-Benzyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl...)
Show SMILES NCc1noc(n1)-c1nn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C17H15N5O/c18-10-15-19-17(23-21-15)16-13-8-4-5-9-14(13)22(20-16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2
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n/an/a 9n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


J Med Chem 52: 2694-707 (2009)


Article DOI: 10.1021/jm801180p
BindingDB Entry DOI: 10.7270/Q2GT5N3B
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50335818
PNG
(6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol | ...)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccnc1
Show InChI InChI=1S/C21H15NO2/c23-18-5-1-3-14(12-18)15-6-8-19-16(11-15)7-9-20(24)21(19)17-4-2-10-22-13-17/h1-13,23-24H
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n/an/a 10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 54: 534-47 (2011)


Article DOI: 10.1021/jm1009082
BindingDB Entry DOI: 10.7270/Q2WH2Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50131050
PNG
(1-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[...)
Show SMILES COc1cccc2c1nc1-c3[nH]c4ccccc4c3CCn1c2=O
Show InChI InChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3
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n/an/a 11n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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 11n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2


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 1A


(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 11n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


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 1A


(Homo sapiens (human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 13n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human Cytochrome P450 1A2 at 500 uM


J Med Chem 40: 3494-6 (1997)


Article DOI: 10.1021/jm970424c
BindingDB Entry DOI: 10.7270/Q2PG1QTG
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50060418
PNG
(5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...)
Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 13n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 1A2


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM103338
PNG
(US8546392, 59)
Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)
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US Patent
n/an/a 14n/an/an/an/an/an/a



Universitaet des Saarlandes

US Patent


Assay Description
Inhibition assay using P450 CYP enzymes.


US Patent US8546392 (2013)


BindingDB Entry DOI: 10.7270/Q2WW7G8P
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 14n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl 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 1A


(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 14n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 15n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 16n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 16n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50201124
PNG
(3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidaz...)
Show SMILES Cc1cc(cc2nc([nH]c12)-c1c(NCC(O)c2cccc(Cl)c2)cc[nH]c1=O)-n1ccnc1
Show InChI InChI=1S/C24H21ClN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)
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n/an/a<18n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Concentration required to inhibit Cytochrome P450 1A2 in vitro by 50%


J Med Chem 48: 5639-43 (2005)


Article DOI: 10.1021/jm050392q
BindingDB Entry DOI: 10.7270/Q2MW2GPP
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 19n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl 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 1A


(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 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50086058
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES COc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C16H14F3N3O2/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
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n/an/a 20n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 1A2.


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50325211
PNG
(2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophe...)
Show SMILES CC(C)(C)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C24H21BrClN7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50325212
PNG
(2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-chloroph...)
Show SMILES FC(F)(F)C1(CCC1)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H17Cl3F3N7S/c26-15-4-2-14(3-5-15)21-17(11-37-13-32-12-33-37)20(36-38(21)19-7-6-16(27)10-18(19)28)22-34-35-23(39-22)24(8-1-9-24)25(29,30)31/h2-7,10,12-13H,1,8-9,11H2
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a>20n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins


Bioorg Med Chem 18: 6377-88 (2010)


Article DOI: 10.1016/j.bmc.2010.07.013
BindingDB Entry DOI: 10.7270/Q2XG9RBT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50131046
PNG
(8,13-Dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quin...)
Show SMILES O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12
Show InChI InChI=1S/C18H13N3O/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/h1-8,19H,9-10H2
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n/an/a 22n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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 22n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 24n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 27n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 28n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50131054
PNG
(1,2-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyr...)
Show SMILES COc1ccc2c(nc3-c4[nH]c5ccccc5c4CCn3c2=O)c1OC
Show InChI InChI=1S/C20H17N3O3/c1-25-15-8-7-13-16(18(15)26-2)22-19-17-12(9-10-23(19)20(13)24)11-5-3-4-6-14(11)21-17/h3-8,21H,9-10H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(Homo sapiens (human))
BDBM50131040
PNG
(3-Chloro-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2...)
Show SMILES Clc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
Show InChI InChI=1S/C18H12ClN3O/c19-10-5-6-15-13(9-10)18(23)22-8-7-12-11-3-1-2-4-14(11)20-16(12)17(22)21-15/h1-6,9,20H,7-8H2
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n/an/a 29n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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 29n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 30n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50259554
PNG
((5-(1-Phenethyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3...)
Show SMILES NCc1noc(n1)-c1nn(CCc2ccccc2)c2ccccc12
Show InChI InChI=1S/C18H17N5O/c19-12-16-20-18(24-22-16)17-14-8-4-5-9-15(14)23(21-17)11-10-13-6-2-1-3-7-13/h1-9H,10-12,19H2
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n/an/a 34n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


J Med Chem 52: 2694-707 (2009)


Article DOI: 10.1021/jm801180p
BindingDB Entry DOI: 10.7270/Q2GT5N3B
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 34n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 37n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50131045
PNG
(2-Chloro-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2...)
Show SMILES Clc1ccc2c(c1)nc1-c3[nH]c4ccccc4c3CCn1c2=O
Show InChI InChI=1S/C18H12ClN3O/c19-10-5-6-13-15(9-10)21-17-16-12(7-8-22(17)18(13)23)11-3-1-2-4-14(11)20-16/h1-6,9,20H,7-8H2
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n/an/a 39n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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 40n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50131052
PNG
(1,3-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyr...)
Show SMILES COc1cc(OC)c2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
Show InChI InChI=1S/C20H17N3O3/c1-25-11-9-14-17(16(10-11)26-2)22-19-18-13(7-8-23(19)20(14)24)12-5-3-4-6-15(12)21-18/h3-6,9-10,21H,7-8H2,1-2H3
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n/an/a 41n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A2 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 1A


(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 43n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(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 43n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 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 1A


(Homo sapiens (human))
BDBM50136043
PNG
(4-(4-Butoxy-phenyl)-pyrimidine | CHEMBL151974)
Show SMILES CCCCOc1ccc(cc1)-c1ccncn1
Show InChI InChI=1S/C14H16N2O/c1-2-3-10-17-13-6-4-12(5-7-13)14-8-9-15-11-16-14/h4-9,11H,2-3,10H2,1H3
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n/an/a>46n/an/an/an/an/an/a



Taisho Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Concentration required to inhibit cytochrome P450 1A2.


J Med Chem 46: 5416-27 (2003)


Article DOI: 10.1021/jm020557k
BindingDB Entry DOI: 10.7270/Q2QF8S96
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50138238
PNG
(4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1ccncc1
Show InChI InChI=1S/C17H17N3O/c1(2-15-7-9-18-10-8-15)13-21-17-5-3-16(4-6-17)20-12-11-19-14-20/h3-12,14H,1-2,13H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 1A2


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
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