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Compile Data Set for Download or QSAR

Found 5 hits of ki data for polymerid = 50007305   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 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)

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)

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)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50242173
PNG
((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4...)
Show SMILES O[C@H]1[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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2.54E+4n/an/an/an/an/an/an/an/a



Tripura University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of CYP1A2 in pooled human liver microsomes using varying levels of phenacetin as substrate pretreated for 5 mins followed by su...


Eur J Med Chem 131: 68-80 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50240713
PNG
(CHEMBL4066318)
Show SMILES Cn1c(nc2ccc(\C=C\C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12)C1(CCC1)NC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1
Show InChI InChI=1S/C40H41BrN6O9/c1-46-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(46)35-42-18-23(41)19-43-35)36(52)45-40(14-5-15-40)39-44-25-12-8-20(16-27(25)47(39)2)9-13-28(48)55-38-33(51)31(49)32(50)34(56-38)37(53)54/h8-13,16-19,21,31-34,38,49-51H,3-7,14-15H2,1-2H3,(H,45,52)(H,53,54)/b13-9+/t31-,32-,33+,34-,38+/m0/s1
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Article
PubMed
5.46E+4n/an/an/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inactivation of CYP1A2 in human liver microsomes after 5 mins by LC-MS/MS analysis


J Med Chem 60: 8691-8705 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00510
BindingDB Entry DOI: 10.7270/Q2TT4T34
More data for this
Ligand-Target Pair