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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A2' AND taxid = 10116   
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 2A2


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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PC cid
PC sid
PDB
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PubMed
n/an/a 369n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 2A2


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 543n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 2A2


(Rattus norvegicus)
BDBM50004441
PNG
((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 728n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 2A2


(Rattus norvegicus)
BDBM50004442
PNG
((2S,4S)-ketoconazole | 1-acetyl-4-(4-{[(2S,4S)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 1.08E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair