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Compile Data Set for Download or QSAR

Found 332 hits with Last Name = 'poirier' and Initial = 'd'   
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
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17290
PNG
(E2-adenosine hybrid compound, 8 | EM-1745 | EM1745...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22?,25-,26-,27+,28?,31?,32?,33+,36?,37+/m1/s1
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3 -50.6n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...


FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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3n/an/an/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 assessed as conversion of [14C]estradiol to [14C]estrone using NADP+


Eur J Med Chem 43: 2298-306 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.044
BindingDB Entry DOI: 10.7270/Q2P84BP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1B1


(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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3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP1B1 expressed in baculovirus infected insect cells coexpressing human NADPH-cytochrome P450 reductase using 7...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252405
PNG
(CHEMBL556353 | Pifithrin-Alpha)
Show SMILES Br.Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N
Show InChI InChI=1S/C16H18N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,17H,2-5,10H2,1H3
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4.40n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


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



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


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



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as su...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


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



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
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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23n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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27n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50390428
PNG
(CHEMBL2071344)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
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30n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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35n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50390427
PNG
(CHEMBL2071343)
Show SMILES COc1ccccc1\C=C\c1ccc(SC)cc1
Show InChI InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+
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41n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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44n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence ...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50061117
PNG
(6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol |...)
Show SMILES CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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79n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1A2 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50252422
PNG
(CHEBI:63672 | CHEMBL498917)
Show SMILES COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
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130n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50061117
PNG
(6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol |...)
Show SMILES CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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148n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50318484
PNG
(2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)...)
Show SMILES CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
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150n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50085541
PNG
((E)-3,5-dihydroxy-4'-methoxystilbene | 13E-3,5-dih...)
Show SMILES COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
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160n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50366340
PNG
(CHEMBL514046)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCC(=O)O1
Show InChI InChI=1S/C21H26O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h3,5,12,16-18,22H,2,4,6-11H2,1H3/t16-,17-,18+,20+,21-/m1/s1
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Article
250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against human placenta 17-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD type 2)


Bioorg Med Chem Lett 4: 2045-2048 (1994)


Article DOI: 10.1016/S0960-894X(01)80560-6
BindingDB Entry DOI: 10.7270/Q2PK0GN0
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50390427
PNG
(CHEMBL2071343)
Show SMILES COc1ccccc1\C=C\c1ccc(SC)cc1
Show InChI InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+
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300n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence ...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50390428
PNG
(CHEMBL2071344)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
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500n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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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500n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in Escherichia coli DH5alpha coexpressing human NADPH-cytochrome P450 reductase in using 7-ethoxyres...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50206434
PNG
(1,2-Anthraquinonediol | 1,2-dihydroxy-9,10-anthraq...)
Show SMILES Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Show InChI InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
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500n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as su...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50061117
PNG
(6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol |...)
Show SMILES CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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541n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50131688
PNG
((E)-4-(3,5-dimethoxystyryl)phenol | 3,5-Dimethoxy-...)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
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570n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM67454
PNG
(1,2,4-trihydroxy-9,10-anthraquinone | 1,2,4-trihyd...)
Show SMILES Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Show InChI InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
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700n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in pre...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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800n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252422
PNG
(CHEBI:63672 | CHEMBL498917)
Show SMILES COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
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900n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50131688
PNG
((E)-4-(3,5-dimethoxystyryl)phenol | 3,5-Dimethoxy-...)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
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910n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50308719
PNG
((9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]b...)
Show SMILES CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 in human liver microsomes coexpressing recombinant human cytochrome P450 oxidoreductase using 7-ethoxyresorufin as substrate aft...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in supersomes using ethoxyresorufin as substrate after 20 mins in presence of NADP by Dixon plot analysis


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252404
PNG
(CHEBI:15420 | CHEMBL444711)
Show SMILES CC(=C)C1CCC(CO)=CC1
Show InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in supersomes using ethoxyresorufin as substrate after 20 mins in presence of NADPH by fluorescence ...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50085541
PNG
((E)-3,5-dihydroxy-4'-methoxystilbene | 13E-3,5-dih...)
Show SMILES COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
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2.06E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50418082
PNG
(CHEMBL1743360)
Show SMILES CC#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H12/c1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-5,7-12H,1H3
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2.30E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as subst...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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2.40E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-cytochrome P450 reductase in using 7-ethoxyres...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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3.70E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 in human liver microsomes coexpressing recombinant human cytochrome P450 oxidoreductase using 7-ethoxyresorufin as substrate aft...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50242377
PNG
(CHEMBL448060 | isoimperatorin)
Show SMILES CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
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6.00E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50361386
PNG
(ISOPIMPINELLIN)
Show SMILES COc1c2ccoc2c(OC)c2oc(=O)ccc12
Show InChI InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
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1.10E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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1.12E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 in TCDD-exposed human MCF-7 cells using ethoxyresorufin as substrate after 20 mins in presence of NADPH by Lineweaver-Burk linea...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.20E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human hepatic microsomes CYP1A2 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.40E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human hepatic microsomes CYP1B1 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252401
PNG
(CHEMBL4101296)
Show SMILES COc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2cc1O
Show InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
Show InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
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3.60E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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5.90E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human hepatic microsomes CYP1A1 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50252401
PNG
(CHEMBL4101296)
Show SMILES COc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2cc1O
Show InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
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6.90E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
Show InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
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8.80E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
UDP-glucuronosyltransferase 1-10


(Homo sapiens (Human))
BDBM50088511
PNG
(CHEBI:87620 | EPIESTRIOL | Epiestriol | Epioestrio...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
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PubMed
9.81E+4n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged UGT1A10 after 15 to 60 mins by Michaelis-Menten equation analysis in presence of UDPGA


Drug Metab Dispos 41: 582-91 (2013)


Article DOI: 10.1124/dmd.112.049072
BindingDB Entry DOI: 10.7270/Q2959K9M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252402
PNG
(CHEMBL4084860)
Show SMILES COc1c(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc12
Show InChI InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
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1.49E+5n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s...


Eur J Med Chem 135: 296-306 (2017)


BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM50088511
PNG
(CHEBI:87620 | EPIESTRIOL | Epiestriol | Epioestrio...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
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PubMed
1.62E+5n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged UGT2B7 after 15 to 60 mins by Michaelis-Menten equation analysis in presence of UDPGA


Drug Metab Dispos 41: 582-91 (2013)


Article DOI: 10.1124/dmd.112.049072
BindingDB Entry DOI: 10.7270/Q2959K9M
More data for this
Ligand-Target Pair
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