BindingDB logo
myBDB logout

PubMed code 20615692

Compile data set for download or QSAR
Found 52 hits of Enzyme Inhibition Constant Data   
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 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323359
PNG
((S)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20-,21?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323356
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isopropoxymeth...)
Show SMILES CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(2)24-10-17-20-11-19-8-16(20)9-21(25(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-8,11-13,17H,9-10H2,1-3H3/t13-,17?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323355
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(2-methoxy-2-m...)
Show SMILES COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H24ClN3O3S/c1-13(14-5-7-15(19)8-6-14)22-11-16-10-20-12-21(16)17(26(22,23)24)9-18(2,3)25-4/h5-8,10,12-13,17H,9,11H2,1-4H3/t13-,17?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323357
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-cyclopropylmet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2CC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN3O2S/c1-12(14-4-6-15(18)7-5-14)21-10-16-9-19-11-20(16)17(24(21,22)23)8-13-2-3-13/h4-7,9,11-13,17H,2-3,8,10H2,1H3/t12-,17?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50047262
PNG
((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323360
PNG
(4-(7-benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]...)
Show SMILES O=C1C(c2ccc(cc2)C#N)n2cncc2CN1Cc1ccccc1
Show InChI InChI=1S/C20H16N4O/c21-10-15-6-8-17(9-7-15)19-20(25)23(12-16-4-2-1-3-5-16)13-18-11-22-14-24(18)19/h1-9,11,14,19H,12-13H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323358
PNG
((R)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20+,21?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323342
PNG
(6-(4-Fluoro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20FN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323343
PNG
(6-(4-Chloro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20ClN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323354
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(3-methyl-oxet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H22ClN3O3S/c1-13(14-3-5-15(19)6-4-14)22-9-16-8-20-12-21(16)17(26(22,23)24)7-18(2)10-25-11-18/h3-6,8,12-13,17H,7,9-11H2,1-2H3/t13-,17?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323351
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isobutyl-6,7-d...)
Show SMILES CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O2S/c1-12(2)8-17-20-11-19-9-16(20)10-21(24(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-7,9,11-13,17H,8,10H2,1-3H3/t13-,17?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50047262
PNG
((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323353
PNG
(1-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo-4,5...)
Show SMILES C[C@H](N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(13-4-6-14(18)7-5-13)21-10-15-9-19-11-20(15)16(25(21,23)24)8-17(2,3)22/h4-7,9,11-12,16,22H,8,10H2,1-3H3/t12-,16?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11.4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323344
PNG
(6-Benzyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6-tria...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C16H21N3O2S/c1-13(2)8-16-19-12-17-9-15(19)11-18(22(16,20)21)10-14-6-4-3-5-7-14/h3-7,9,12-13,16H,8,10-11H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18.6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323355
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(2-methoxy-2-m...)
Show SMILES COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H24ClN3O3S/c1-13(14-5-7-15(19)8-6-14)22-11-16-10-20-12-21(16)17(26(22,23)24)9-18(2,3)25-4/h5-8,10,12-13,17H,9,11H2,1-4H3/t13-,17?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20.6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323342
PNG
(6-(4-Fluoro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20FN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 26.1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323360
PNG
(4-(7-benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]...)
Show SMILES O=C1C(c2ccc(cc2)C#N)n2cncc2CN1Cc1ccccc1
Show InChI InChI=1S/C20H16N4O/c21-10-15-6-8-17(9-7-15)19-20(25)23(12-16-4-2-1-3-5-16)13-18-11-22-14-24(18)19/h1-9,11,14,19H,12-13H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323343
PNG
(6-(4-Chloro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20ClN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50.2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323349
PNG
(4-Isobutyl-6-thiophen-2-ylmethyl-6,7-dihydro-5-thi...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
Show InChI InChI=1S/C14H19N3O2S2/c1-11(2)6-14-17-10-15-7-12(17)8-16(21(14,18)19)9-13-4-3-5-20-13/h3-5,7,10-11,14H,6,8-9H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55.7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323352
PNG
(6-[(R)-1-(4-Chloro-phenyl)-ethyl]-4-isobutyl-6,7-d...)
Show SMILES CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O2S/c1-12(2)8-17-20-11-19-9-16(20)10-21(24(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-7,9,11-13,17H,8,10H2,1-3H3/t13-,17?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 61.7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323351
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isobutyl-6,7-d...)
Show SMILES CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O2S/c1-12(2)8-17-20-11-19-9-16(20)10-21(24(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-7,9,11-13,17H,8,10H2,1-3H3/t13-,17?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323343
PNG
(6-(4-Chloro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20ClN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323344
PNG
(6-Benzyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6-tria...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C16H21N3O2S/c1-13(2)8-16-19-12-17-9-15(19)11-18(22(16,20)21)10-14-6-4-3-5-7-14/h3-7,9,12-13,16H,8,10-11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated midazolam oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323358
PNG
((R)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20+,21?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated midazolam oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323344
PNG
(6-Benzyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6-tria...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C16H21N3O2S/c1-13(2)8-16-19-12-17-9-15(19)11-18(22(16,20)21)10-14-6-4-3-5-7-14/h3-7,9,12-13,16H,8,10-11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 103n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323345
PNG
(4-Isobutyl-6-(4-trifluoromethoxy-benzyl)-6,7-dihyd...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O3S/c1-12(2)7-16-23-11-21-8-14(23)10-22(27(16,24)25)9-13-3-5-15(6-4-13)26-17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 104n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323349
PNG
(4-Isobutyl-6-thiophen-2-ylmethyl-6,7-dihydro-5-thi...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
Show InChI InChI=1S/C14H19N3O2S2/c1-11(2)6-14-17-10-15-7-12(17)8-16(21(14,18)19)9-13-4-3-5-20-13/h3-5,7,10-11,14H,6,8-9H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 117n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323350
PNG
(6-[1-(4-Chloro-phenyl)-cyclopropyl]-4-isobutyl-6,7...)
Show SMILES CC(C)CC1n2cncc2CN(C2(CC2)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H22ClN3O2S/c1-13(2)9-17-21-12-20-10-16(21)11-22(25(17,23)24)18(7-8-18)14-3-5-15(19)6-4-14/h3-6,10,12-13,17H,7-9,11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 119n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323356
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isopropoxymeth...)
Show SMILES CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(2)24-10-17-20-11-19-8-16(20)9-21(25(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-8,11-13,17H,9-10H2,1-3H3/t13-,17?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323346
PNG
(CHEMBL1209556 | rac-4-Isobutyl-6-(4-trifluoromethy...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(cc2)C(F)(F)F)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O2S/c1-12(2)7-16-23-11-21-8-15(23)10-22(26(16,24)25)9-13-3-5-14(6-4-13)17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 121n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323348
PNG
(6-Cyclopropylmethyl-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(CC2CC2)S1(=O)=O
Show InChI InChI=1S/C13H21N3O2S/c1-10(2)5-13-16-9-14-6-12(16)8-15(19(13,17)18)7-11-3-4-11/h6,9-11,13H,3-5,7-8H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 122n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323357
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-cyclopropylmet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2CC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN3O2S/c1-12(14-4-6-15(18)7-5-14)21-10-16-9-19-11-20(16)17(24(21,22)23)8-13-2-3-13/h4-7,9,11-13,17H,2-3,8,10H2,1H3/t12-,17?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323359
PNG
((S)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20-,21?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 182n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323352
PNG
(6-[(R)-1-(4-Chloro-phenyl)-ethyl]-4-isobutyl-6,7-d...)
Show SMILES CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O2S/c1-12(2)8-17-20-11-19-9-16(20)10-21(24(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-7,9,11-13,17H,8,10H2,1-3H3/t13-,17?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 204n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323356
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isopropoxymeth...)
Show SMILES CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(2)24-10-17-20-11-19-8-16(20)9-21(25(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-8,11-13,17H,9-10H2,1-3H3/t13-,17?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 222n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323358
PNG
((R)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20+,21?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 234n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323357
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-cyclopropylmet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2CC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN3O2S/c1-12(14-4-6-15(18)7-5-14)21-10-16-9-19-11-20(16)17(24(21,22)23)8-13-2-3-13/h4-7,9,11-13,17H,2-3,8,10H2,1H3/t12-,17?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 245n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323346
PNG
(CHEMBL1209556 | rac-4-Isobutyl-6-(4-trifluoromethy...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(cc2)C(F)(F)F)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O2S/c1-12(2)7-16-23-11-21-8-15(23)10-22(26(16,24)25)9-13-3-5-14(6-4-13)17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323354
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(3-methyl-oxet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H22ClN3O3S/c1-13(14-3-5-15(19)6-4-14)22-9-16-8-20-12-21(16)17(26(22,23)24)7-18(2)10-25-11-18/h3-6,8,12-13,17H,7,9-11H2,1-2H3/t13-,17?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323353
PNG
(1-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo-4,5...)
Show SMILES C[C@H](N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(13-4-6-14(18)7-5-13)21-10-15-9-19-11-20(15)16(25(21,23)24)8-17(2,3)22/h4-7,9,11-12,16,22H,8,10H2,1-3H3/t12-,16?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 471n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323345
PNG
(4-Isobutyl-6-(4-trifluoromethoxy-benzyl)-6,7-dihyd...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O3S/c1-12(2)7-16-23-11-21-8-14(23)10-22(27(16,24)25)9-13-3-5-15(6-4-13)26-17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323355
PNG
(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(2-methoxy-2-m...)
Show SMILES COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H24ClN3O3S/c1-13(14-5-7-15(19)8-6-14)22-11-16-10-20-12-21(16)17(26(22,23)24)9-18(2,3)25-4/h5-8,10,12-13,17H,9,11H2,1-4H3/t13-,17?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 530n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323345
PNG
(4-Isobutyl-6-(4-trifluoromethoxy-benzyl)-6,7-dihyd...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O3S/c1-12(2)7-16-23-11-21-8-14(23)10-22(27(16,24)25)9-13-3-5-15(6-4-13)26-17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 544n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323346
PNG
(CHEMBL1209556 | rac-4-Isobutyl-6-(4-trifluoromethy...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(cc2)C(F)(F)F)S1(=O)=O
Show InChI InChI=1S/C17H20F3N3O2S/c1-12(2)7-16-23-11-21-8-15(23)10-22(26(16,24)25)9-13-3-5-14(6-4-13)17(18,19)20/h3-6,8,11-12,16H,7,9-10H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 566n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323350
PNG
(6-[1-(4-Chloro-phenyl)-cyclopropyl]-4-isobutyl-6,7...)
Show SMILES CC(C)CC1n2cncc2CN(C2(CC2)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H22ClN3O2S/c1-13(2)9-17-21-12-20-10-16(21)11-22(25(17,23)24)18(7-8-18)14-3-5-15(19)6-4-14/h3-6,10,12-13,17H,7-9,11H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 628n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323348
PNG
(6-Cyclopropylmethyl-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(CC2CC2)S1(=O)=O
Show InChI InChI=1S/C13H21N3O2S/c1-10(2)5-13-16-9-14-6-12(16)8-15(19(13,17)18)7-11-3-4-11/h6,9-11,13H,3-5,7-8H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 758n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323358
PNG
((R)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20+,21?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM50323347
PNG
(6-Cyclopropyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6...)
Show SMILES CC(C)CC1n2cncc2CN(C2CC2)S1(=O)=O
Show InChI InChI=1S/C12H19N3O2S/c1-9(2)5-12-14-8-13-6-11(14)7-15(10-3-4-10)18(12,16)17/h6,8-10,12H,3-5,7H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 930n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B1 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM50323347
PNG
(6-Cyclopropyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6...)
Show SMILES CC(C)CC1n2cncc2CN(C2CC2)S1(=O)=O
Show InChI InChI=1S/C12H19N3O2S/c1-9(2)5-12-14-8-13-6-11(14)7-15(10-3-4-10)18(12,16)17/h6,8-10,12H,3-5,7H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 by cell-based assay


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323349
PNG
(4-Isobutyl-6-thiophen-2-ylmethyl-6,7-dihydro-5-thi...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
Show InChI InChI=1S/C14H19N3O2S2/c1-11(2)6-14-17-10-15-7-12(17)8-16(21(14,18)19)9-13-4-3-5-20-13/h3-5,7,10-11,14H,6,8-9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.16E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323344
PNG
(6-Benzyl-4-isobutyl-6,7-dihydro-5-thia-2,3a,6-tria...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C16H21N3O2S/c1-13(2)8-16-19-12-17-9-15(19)11-18(22(16,20)21)10-14-6-4-3-5-7-14/h3-7,9,12-13,16H,8,10-11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50323359
PNG
((S)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20-,21?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.92E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4-mediated testosterone oxidation


Bioorg Med Chem Lett 20: 4324-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.086
BindingDB Entry DOI: 10.7270/Q2QJ7HGS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%