BDBM50632086 CHEMBL5394877::US20250340546, Example 8

SMILES CCn1c(=O)cc(C)n(Cc2nnc(s2)-c2ccc(F)c(O)c2F)c1=O

InChI Key InChIKey=XFNDYJNSXSIFOE-UHFFFAOYSA-N

Data  1 KI  6 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50632086   

Target17-beta-hydroxysteroid dehydrogenase 13(Human)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataKi:  3.60nMAssay Description:Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equationMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/22/2024
Entry Details
PubMed
Target17-beta-hydroxysteroid dehydrogenase 13(Human)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 5nMAssay Description:Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/22/2024
Entry Details
PubMed
Target17-beta-hydroxysteroid dehydrogenase 13(Mus musculus)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 20nMAssay Description:Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/22/2024
Entry Details
PubMed
Target17-beta-hydroxysteroid dehydrogenase 13(Human)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 24nMAssay Description:Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/22/2024
Entry Details
PubMed
Target17-beta-hydroxysteroid dehydrogenase 13(Human)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 59.7nMAssay Description:Estradiol (Sigma, Cat #E8875), NAD (Roche, Cat #10621650001) and recombinant hHSD17B11 (U-Protein Express BV, Netherlands) were diluted in assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/25/2026
Entry Details
US Patent

TargetEstradiol 17-beta-dehydrogenase 11(Homo sapiens)
Boehringer Ingelheim International

US Patent
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 263nMAssay Description:Estradiol (Sigma, Cat #E8875), NAD (Roche, Cat #10621650001) and recombinant hHSD17B11 (U-Protein Express BV, Netherlands) were diluted in assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/25/2026
Entry Details
US Patent

Target17-beta-hydroxysteroid dehydrogenase 13(Mus musculus)
Boehringer Ingelheim Pharma

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50632086BDBM50632086(CHEMBL5394877 | US20250340546, Example 8)
Affinity DataIC50: 2.09E+3nMAssay Description:Estradiol (Sigma, Cat #E8875), NAD (Roche, Cat #10621650001) and recombinant hHSD17B11 (U-Protein Express BV, Netherlands) were diluted in assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/25/2026
Entry Details
US Patent