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Compile Data Set for Download or QSAR

Found 51 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A13 (CYP2A13)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 2A13


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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PubMed
40n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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PubMed
3.80E+3n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM109750
PNG
(US8609708, 19 β-Nicotyrine | US8609708, 19 be...)
Show SMILES Cn1cccc1-c1cccnc1
Show InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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PubMed
5.60E+3n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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PubMed
6.50E+3n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50024210
PNG
(1H-indole-3-ethanamine | 2-(1H-indol-3-yl)ethanami...)
Show SMILES NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
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1.60E+4n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101990
PNG
(CHEMBL3188333)
Show SMILES CN(C)c1ccc(C=O)cc1
Show InChI InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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1.70E+4n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101991
PNG
(CHEBI:6750 | CHEMBL3526658)
Show SMILES C[C@@H]1CCc2c(C)coc2C1
Show InChI InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/s2
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5.40E+4n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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PubMed
7.20E+4n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84669
PNG
(1-Subsituted 1H-imidazole, 4)
Show SMILES CCCCCCn1ccnc1
Show InChI InChI=1S/C9H16N2/c1-2-3-4-5-7-11-8-6-10-9-11/h6,8-9H,2-5,7H2,1H3
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PubMed
n/an/a 2.10E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84676
PNG
(1-Subsituted 1H-imidazole, 13)
Show SMILES C=CCCCCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h2,6,8-9H,1,3-5,7H2
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PubMed
n/an/a 2.40E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84670
PNG
(1-Subsituted 1H-imidazole, 5)
Show SMILES CCCCCCCn1ccnc1
Show InChI InChI=1S/C10H18N2/c1-2-3-4-5-6-8-12-9-7-11-10-12/h7,9-10H,2-6,8H2,1H3
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PubMed
n/an/a 3.10E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84668
PNG
(1-Subsituted 1H-imidazole, 3)
Show SMILES CCCCCn1ccnc1
Show InChI InChI=1S/C8H14N2/c1-2-3-4-6-10-7-5-9-8-10/h5,7-8H,2-4,6H2,1H3
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PubMed
n/an/a 4.30E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84674
PNG
(1-Subsituted 1H-imidazole, 11 | 1-Subsituted 1H-im...)
Show SMILES CC\C=C\CCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h3-4,6,8-9H,2,5,7H2,1H3/b4-3+
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PubMed
n/an/a 5.50E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84671
PNG
(1-Subsituted 1H-imidazole, 7)
Show SMILES CC(C)CCn1ccnc1
Show InChI InChI=1S/C8H14N2/c1-8(2)3-5-10-6-4-9-7-10/h4,6-8H,3,5H2,1-2H3
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PubMed
n/an/a 5.60E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84672
PNG
(1-Subsituted 1H-imidazole, 9)
Show SMILES CC(C)=CCn1ccnc1
Show InChI InChI=1S/C8H12N2/c1-8(2)3-5-10-6-4-9-7-10/h3-4,6-7H,5H2,1-2H3
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PubMed
n/an/a 5.70E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84677
PNG
(1-Subsituted 1H-imidazole, 14)
Show SMILES CC(C)=CCC\C(C)=C/Cn1ccnc1
Show InChI InChI=1S/C13H20N2/c1-12(2)5-4-6-13(3)7-9-15-10-8-14-11-15/h5,7-8,10-11H,4,6,9H2,1-3H3/b13-7-
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n/an/a 6.50E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84674
PNG
(1-Subsituted 1H-imidazole, 11 | 1-Subsituted 1H-im...)
Show SMILES CC\C=C\CCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h3-4,6,8-9H,2,5,7H2,1H3/b4-3+
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PubMed
n/an/a 6.80E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84694
PNG
(2-Subsituted pyrazine, 34)
Show SMILES C=CCCCCCc1cnccn1
Show InChI InChI=1S/C11H16N2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h2,8-10H,1,3-7H2
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PubMed
n/an/a 9.80E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84686
PNG
(2-Subsituted 1H-imidazole, 23)
Show SMILES CC(C)=CCC\C(C)=C\Cc1ncc[nH]1
Show InChI InChI=1S/C13H20N2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)/b12-7+
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n/an/a 1.07E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84673
PNG
(1-Subsituted 1H-imidazole, 10)
Show SMILES CC\C=C\Cn1ccnc1
Show InChI InChI=1S/C8H12N2/c1-2-3-4-6-10-7-5-9-8-10/h3-5,7-8H,2,6H2,1H3/b4-3+
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PubMed
n/an/a 1.14E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84685
PNG
(1-Subsituted 1H-imidazole, 22)
Show SMILES N#CCCCCn1ccnc1
Show InChI InChI=1S/C8H11N3/c9-4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-3,6H2
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PubMed
n/an/a 1.91E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84693
PNG
(2-Subsituted pyrazine, 33)
Show SMILES CC(C)CCCc1cnccn1
Show InChI InChI=1S/C10H16N2/c1-9(2)4-3-5-10-8-11-6-7-12-10/h6-9H,3-5H2,1-2H3
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Article
PubMed
n/an/a 2.16E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84696
PNG
(2-Subsituted pyrazine, 36)
Show SMILES CCCCCCCCc1cnccn1
Show InChI InChI=1S/C12H20N2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14-12/h9-11H,2-8H2,1H3
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Article
PubMed
n/an/a 3.30E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84695
PNG
(2-Subsituted pyrazine, 35)
Show SMILES C(Cc1cnccn1)C1CC1
Show InChI InChI=1S/C9H12N2/c1-2-8(1)3-4-9-7-10-5-6-11-9/h5-8H,1-4H2
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Article
PubMed
n/an/a 3.90E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM36010
PNG
(1-Subsituted 1H-imidazole, 2 | 1-butylimidazole)
Show SMILES CCCCn1ccnc1
Show InChI InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
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PubMed
n/an/a 4.40E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84690
PNG
(2-Subsituted oxazole, 29)
Show SMILES COc1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-7H,1H3
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n/an/a 4.90E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84684
PNG
(1-Subsituted 1H-imidazole, 21 | CHEMBL543494)
Show SMILES OC(=O)CCCCn1ccnc1
Show InChI InChI=1S/C8H12N2O2/c11-8(12)3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2,(H,11,12)
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n/an/a 8.20E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84681
PNG
(1-Subsituted 1H-imidazole, 18)
Show SMILES CCOC(=O)CCCn1ccnc1
Show InChI InChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3
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PubMed
n/an/a 1.23E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84689
PNG
(2-Subsituted 1H-imidazole, 28)
Show SMILES CC\C=C\Cc1ncc[nH]1
Show InChI InChI=1S/C8H12N2/c1-2-3-4-5-8-9-6-7-10-8/h3-4,6-7H,2,5H2,1H3,(H,9,10)/b4-3+
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n/an/a 1.43E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM50149347
PNG
(1-Cyclopropylmethyl-1H-imidazole | 1-Subsituted 1H...)
Show SMILES C(C1CC1)n1ccnc1
Show InChI InChI=1S/C7H10N2/c1-2-7(1)5-9-4-3-8-6-9/h3-4,6-7H,1-2,5H2
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n/an/a 1.48E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84678
PNG
(1-Subsituted 1H-imidazole, 15)
Show SMILES CC#CCn1ccnc1
Show InChI InChI=1S/C7H8N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,5H2,1H3
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n/an/a 2.35E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84680
PNG
(1-Subsituted 1H-imidazole, 17)
Show SMILES CCOC(=O)CCn1ccnc1
Show InChI InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
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n/an/a 2.38E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84687
PNG
(2-Subsituted 1H-imidazole, 26)
Show SMILES CC(CCC=C(C)C)Cc1ncc[nH]1
Show InChI InChI=1S/C12H20N2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,7-8,11H,4,6,9H2,1-3H3,(H,13,14)
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n/an/a 2.47E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84679
PNG
(1-Subsituted 1H-imidazole, 16)
Show SMILES c1cn(cn1)-c1ccncc1
Show InChI InChI=1S/C8H7N3/c1-3-9-4-2-8(1)11-6-5-10-7-11/h1-7H
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n/an/a 2.66E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84688
PNG
(2-Subsituted 1H-imidazole, 27)
Show SMILES CCCCCCCCCc1ncc[nH]1
Show InChI InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-11H,2-9H2,1H3,(H,13,14)
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n/an/a 2.77E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84682
PNG
(1-Subsituted 1H-imidazole, 19)
Show SMILES OCCCCn1ccnc1
Show InChI InChI=1S/C7H12N2O/c10-6-2-1-4-9-5-3-8-7-9/h3,5,7,10H,1-2,4,6H2
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84691
PNG
(2-Subsituted oxazole, 30)
Show SMILES CCCCCCCCCc1ncco1
Show InChI InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-11H,2-9H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84692
PNG
(2-Subsituted oxazoline, 31)
Show SMILES COc1ccc(cc1)C1=NCCO1
Show InChI InChI=1S/C10H11NO2/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-5H,6-7H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84667
PNG
(1-Subsituted 1H-imidazole, 1)
Show SMILES CCCn1ccnc1
Show InChI InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM84683
PNG
(1-Subsituted 1H-imidazole, 20)
Show SMILES OCCCCCn1ccnc1
Show InChI InChI=1S/C8H14N2O/c11-7-3-1-2-5-10-6-4-9-8-10/h4,6,8,11H,1-3,5,7H2
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13 (CYP2A13)


(Homo sapiens (Human))
BDBM7942
PNG
(1-Subsituted 1H-imidazole, 8 | 1-Vinylimidazole | ...)
Show SMILES C=Cn1ccnc1
Show InChI InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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n/an/an/a 2.30E+3n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/an/a 5.40E+4n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/a 430n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM109750
PNG
(US8609708, 19 β-Nicotyrine | US8609708, 19 be...)
Show SMILES Cn1cccc1-c1cccnc1
Show InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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n/an/an/a 8.20E+3n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101990
PNG
(CHEMBL3188333)
Show SMILES CN(C)c1ccc(C=O)cc1
Show InChI InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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n/an/an/a 650n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101991
PNG
(CHEBI:6750 | CHEMBL3526658)
Show SMILES C[C@@H]1CCc2c(C)coc2C1
Show InChI InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/s2
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n/an/an/a 580n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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n/an/an/a 1.60E+3n/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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