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BDBM50092139 CHEMBL3582472

SMILES: Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1

InChI Key: InChIKey=ZCWSKWSPXNSPLS-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50092139   
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 3A


(Homo sapiens (human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
PDB
MMDB

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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Article
PubMed
n/an/a 2.49E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha-2B receptor (unknown origin)


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit Nav1.5


(Homo sapiens (Human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK-0499 binding to Nav1.5 (unknown origin)


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Calcium channel (Type L)


(HUMAN)
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK-0499 binding to Cav1.2 (unknown origin)


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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n/an/a 4.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-deoxycorticosterone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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PubMed
n/an/a 4.51E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Steroid 11-beta-Hydroxylase (CYP11B1)


(Homo sapiens (human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
PDB

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UniChem

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Article
PubMed
n/an/a 435n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by EIA method


ACS Med Chem Lett 6: 573-8 (2015)

More data for this
Ligand-Target Pair