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BDBM50121073 CHEMBL3622056

InChI string: InChI=1S/C17H16N6O3S2/c18-11-14-1-3-15(4-2-14)23(22-12-20-21-13-22)9-10-27-17-7-5-16(6-8-17)26-28(19,24)25/h1-8,12-13H,9-10H2,(H2,19,24,25)

SMILES: NS(=O)(=O)Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1

InChI Key: InChIKey=HUZOQLAYVLECGM-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50121073   
Target
(Institution)
LigandTarget
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121073
PNG
(CHEMBL3622056)
Show SMILES NS(=O)(=O)Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C17H16N6O3S2/c18-11-14-1-3-15(4-2-14)23(22-12-20-21-13-22)9-10-27-17-7-5-16(6-8-17)26-28(19,24)25/h1-8,12-13H,9-10H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 0.420n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50121073
PNG
(CHEMBL3622056)
Show SMILES NS(=O)(=O)Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C17H16N6O3S2/c18-11-14-1-3-15(4-2-14)23(22-12-20-21-13-22)9-10-27-17-7-5-16(6-8-17)26-28(19,24)25/h1-8,12-13H,9-10H2,(H2,19,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS activity (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair