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BDBM50444550 CHEMBL3099704

SMILES: Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N

InChI Key: InChIKey=WHXOBXASPVNSAM-OAQYLSRUSA-N

Data: 5 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 5 hits for monomerid = 50444550   
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 11B1


(Rattus norvegicus)
BDBM50444550
PNG
(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r|
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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 rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay


ACS Med Chem Lett 4: 1203-7 (2013)


Article DOI: 10.1021/ml400324c
BindingDB Entry DOI: 10.7270/Q2NZ8938
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50444550
PNG
(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r|
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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 CYP11B1 using 11-deoxycortisol as substrate by cell-based assay


ACS Med Chem Lett 4: 1203-7 (2013)


Article DOI: 10.1021/ml400324c
BindingDB Entry DOI: 10.7270/Q2NZ8938
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50444550
PNG
(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r|
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA


ACS Med Chem Lett 4: 1203-7 (2013)


Article DOI: 10.1021/ml400324c
BindingDB Entry DOI: 10.7270/Q2NZ8938
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50444550
PNG
(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r|
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay


ACS Med Chem Lett 4: 1203-7 (2013)


Article DOI: 10.1021/ml400324c
BindingDB Entry DOI: 10.7270/Q2NZ8938
More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Rattus norvegicus)
BDBM50444550
PNG
(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N |r|
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay


ACS Med Chem Lett 4: 1203-7 (2013)


Article DOI: 10.1021/ml400324c
BindingDB Entry DOI: 10.7270/Q2NZ8938
More data for this
Ligand-Target Pair