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Compile Data Set for Download or QSAR

Found 7 hits of ph data with Target = 'Cytochrome P450 1A'   
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))
BDBM21358
PNG
(2-[1-({6-chloroimidazo[2,1-b][1,3]thiazole-5-}sulf...)
Show SMILES NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
Show InChI InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
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Article
PubMed
n/an/a 1.49E+5n/an/an/an/a7.437



Wyeth Research



Assay Description
The effect of compound on cytochrome P450 (CYP) enzyme catalytic activity was determined in human liver microsomes, using a cocktail of probe substra...


J Med Chem 50: 5535-8 (2007)


Article DOI: 10.1021/jm070521y
BindingDB Entry DOI: 10.7270/Q23R0R5G
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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CHEMBL
PC cid
PC sid
UniChem

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US Patent
n/an/a 1.75E+4n/an/an/an/a7.437



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...


US Patent US9695174 (2017)


BindingDB Entry DOI: 10.7270/Q2DN436B
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM106203
PNG
(US9695174, I-1)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O
Show InChI InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1
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US Patent
n/an/a 1.54E+4n/an/an/an/a7.437



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...


US Patent US9695174 (2017)


BindingDB Entry DOI: 10.7270/Q2DN436B
More data for this
Ligand-Target Pair
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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US Patent
n/an/a 2.20E+3n/an/an/an/a7.4n/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


US Patent US9688624 (2017)


BindingDB Entry DOI: 10.7270/Q2416V6H
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM7841
PNG
(BAY 59-7939 Analog 18 | US8822458, 45 | US9359341,...)
Show SMILES Cc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1S/C20H21N3O5S/c1-13-2-7-17(29-13)19(25)21-10-16-11-23(20(26)28-16)15-5-3-14(4-6-15)22-8-9-27-12-18(22)24/h2-7,16H,8-12H2,1H3,(H,21,25)/t16-/m0/s1
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US Patent
n/an/a 1.89E+4n/an/an/an/a7.437



WANBURY LTD.

US Patent


Assay Description
Incubation of phenacetin, diclofenac, dextromethorphan, mephenotoin, albendazole and testosterone with human liver microsomes in the presence of in e...


US Patent US9359341 (2016)


BindingDB Entry DOI: 10.7270/Q29Z93S1
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM164620
PNG
(US9688624, Compound 2)
Show SMILES COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Show InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)/p-1
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US Patent
n/an/a>5.00E+4n/an/an/an/a7.4n/a



NMMLSC

US Patent


Assay Description
Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...


US Patent US9688624 (2017)


BindingDB Entry DOI: 10.7270/Q2416V6H
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM235143
PNG
(US9359341, Formula B)
Show SMILES Clc1ccc(s1)C(=O)N(C[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O)C=O
Show InChI InChI=1S/C20H18ClN3O6S/c21-17-6-5-16(31-17)19(27)22(12-25)9-15-10-24(20(28)30-15)14-3-1-13(2-4-14)23-7-8-29-11-18(23)26/h1-6,12,15H,7-11H2/t15-/m0/s1
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US Patent
n/an/a 1.40E+3n/an/an/an/a7.437



WANBURY LTD.

US Patent


Assay Description
Incubation of phenacetin, diclofenac, dextromethorphan, mephenotoin, albendazole and testosterone with human liver microsomes in the presence of in e...


US Patent US9359341 (2016)


BindingDB Entry DOI: 10.7270/Q29Z93S1
More data for this
Ligand-Target Pair