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BDBM50044425 4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethylsulfanyl}-phenylamine::4-{2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethylsulfanyl}-phenylamine::CHEMBL305220

SMILES: Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1

InChI Key: InChIKey=VYNIUBZKEWJOJP-IFMALSPDSA-N

Data: 8 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50044425   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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13n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 19A1


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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15n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for corticoid 11-beta-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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18n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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33n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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37n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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40n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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54n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 17alpha,20-lyase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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109n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for cholesterol 17-alpha-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Heme Oxygenase 1 (HO-1)


(Rattus norvegicus (rat))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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Article
PubMed
n/an/a 4.00E+4n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against heme oxygenase 1 from rat spleen


Bioorg Med Chem Lett 15: 1457-61 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.075
BindingDB Entry DOI: 10.7270/Q29886HD
More data for this
Ligand-Target Pair
Heme Oxygenase 2 (HO-2)


(Rattus norvegicus (rat))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against heme oxygenase 2 from rat brain


Bioorg Med Chem Lett 15: 1457-61 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.075
BindingDB Entry DOI: 10.7270/Q29886HD
More data for this
Ligand-Target Pair