BDBM50598724 CHEMBL5170592

SMILES Cn1c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl

InChI Key InChIKey=BETDGMHNHGHORO-UHFFFAOYSA-N

Data  1 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

  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 6 hits for monomerid = 50598724   

TargetCoagulation factor XI(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataIC50: 0.330nMAssay Description:Inhibition of human plasma coagulation factor XIa using Boc-Glu(OBzl)-Ala-Arg-MCA as substrate preincubated for 5 to 15 mins followed by substrate ad...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetCoagulation factor X(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataIC50: 9.80E+4nMAssay Description:Inhibition of human plasma coagulation factor Xa using CH3SO2-D-CHA-Gly-Arg-AMC-AcOH as substrate preincubated for 5 to 15 mins followed by substrate...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
TargetPlasma kallikrein(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataIC50: 23nMAssay Description:Inhibition of C-terminal 6-His tagged human plasma kallikrein (20 to 638 residues) using Z-FR-AMC as substrate preincubated for 5 to 15 mins followed...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
TargetProthrombin(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataIC50: 2.10E+4nMAssay Description:Inhibition of human thrombin using H-D-CHA -Ala-Arg-AMC.2AcOH as substrate preincubated for 5 to 15 mins followed by substrate addition and measured ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
TargetPotassium voltage-gated channel subfamily H member 2(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of hERGMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
TargetCoagulation factor XI(Human)
Janssen Research & Development

Curated by ChEMBL
LigandPNGBDBM50598724(CHEMBL5170592)
Affinity DataKi:  0.170nMAssay Description:Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMedPDB3D3D Structure (crystal)