BindingDB logo
myBDB logout

BDBM50232107 CHEMBL4077041

SMILES: Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cn3ccnn3)c2)c1F

InChI Key: InChIKey=NGABAMBZRFIVJJ-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 = 50232107   
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
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232107
PNG
(CHEMBL4077041)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cn3ccnn3)c2)c1F
Show InChI InChI=1S/C20H12ClF2N3O3S/c21-12-8-10(7-11(19(12)28)9-26-6-5-24-25-26)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23/h1-8,27-28H,9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 18n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)

More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50232107
PNG
(CHEMBL4077041)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cn3ccnn3)c2)c1F
Show InChI InChI=1S/C20H12ClF2N3O3S/c21-12-8-10(7-11(19(12)28)9-26-6-5-24-25-26)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23/h1-8,27-28H,9H2
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 26n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)

More data for this
Ligand-Target Pair