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Found 11 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A1' 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 3A1


(Rattus norvegicus (rat))
BDBM31657
PNG
(imidazole-dioxolane, 9)
Show SMILES Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H23ClN2O3S/c23-18-3-1-17(2-4-18)9-10-22(15-25-12-11-24-16-25)27-13-20(28-22)14-29-21-7-5-19(26)6-8-21/h1-8,11-12,16,20,26H,9-10,13-15H2/t20-,22+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.40E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31665
PNG
(imidazole-dioxolane, 17)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
Show InChI InChI=1S/C26H25ClN2O2S/c27-23-8-5-20(6-9-23)11-12-26(18-29-14-13-28-19-29)30-16-24(31-26)17-32-25-10-7-21-3-1-2-4-22(21)15-25/h1-10,13-15,19,24H,11-12,16-18H2/t24-,26+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.80E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31669
PNG
(imidazole-dioxolane, 21)
Show SMILES Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H23ClN2O4/c23-18-3-1-17(2-4-18)9-10-22(15-25-12-11-24-16-25)28-14-21(29-22)13-27-20-7-5-19(26)6-8-20/h1-8,11-12,16,21,26H,9-10,13-15H2/t21-,22-/m1/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.00E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31652
PNG
(imidazole-dioxolane, 3)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
Show InChI InChI=1S/C22H23ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h1-9,12-13,17,20H,10-11,14-16H2/t20-,22+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.00E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31658
PNG
(imidazole-dioxolane, 10)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
Show InChI InChI=1S/C22H22BrClN2O2S/c23-18-3-7-21(8-4-18)29-14-20-13-27-22(28-20,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,20H,9-10,13-15H2/t20-,22+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.10E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31681
PNG
(imidazole-dioxolane, 31)
Show SMILES CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C17H21ClN2O2S/c1-23-11-16-10-21-17(22-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.20E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31664
PNG
(imidazole-dioxolane, 16)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1
Show InChI InChI=1S/C22H29ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h6-9,12-13,17,20-21H,1-5,10-11,14-16H2/t20-,22+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.80E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31672
PNG
(imidazole-dioxolane, 24)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
Show InChI InChI=1S/C22H22BrClN2O3/c23-18-3-7-20(8-4-18)27-13-21-14-28-22(29-21,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.40E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31682
PNG
(imidazole-dioxolane, 32)
Show SMILES FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H18ClFN2O2/c17-14-3-1-13(2-4-14)5-6-16(11-20-8-7-19-12-20)21-10-15(9-18)22-16/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 4.00E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31677
PNG
(imidazole-dioxolane, 29)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(cc3)C#N)O2)cc1
Show InChI InChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 6.90E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A1


(Rattus norvegicus (rat))
BDBM31656
PNG
(imidazole-dioxolane, 8)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
Show InChI InChI=1S/C21H22ClN3O2S/c22-18-3-1-17(2-4-18)5-8-21(15-25-12-11-24-16-25)26-13-19(27-21)14-28-20-6-9-23-10-7-20/h1-4,6-7,9-12,16,19H,5,8,13-15H2/t19-,21+/m0/s1
UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 7.00E+3n/an/an/an/a7.437



Queen's University



Assay Description
CYP3A1/3A2-catalyzed erythromycin N-demethylase activity was determined by the spectrophotometric measurement of formaldehyde. Briefly, reaction mixt...


Citation and Details
More data for this
Ligand-Target Pair