< Back to small molecule database

BDBM50594617

E3L062177
Internal ID: BDB062177
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062177/BDB062177.sdf
Basic Properties
Compound ID
E3L062177
Internal ID
BDB062177
Molecular formula
C20H16F3N5O2S
Molecular weight
447.442000
Exact mass
447.097680
XLogP
3.3753
TPSA
95.3200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
ZKVSDJASFARSBG-UHFFFAOYSA-N
SMILES
CC(c1nc2c(C(N)=O)cccc2[nH]1)N1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=S
Aliases
BDBM50594617 (preferred) 2-[1-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50594617 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594617 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594617 Open - 10.7270/Q2833X1W PMID: 33158576
PubChem CID168283732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1nc2c(C(N)=O)cccc2[nH]1)N1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062177/BDB062177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062177/BDB062177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062177/BDB062177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062177/BDB062177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062177/BDB062177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594617 IC50 25 nM High DOI: 10.7270/Q2833X1W
PMID: 33158576 		1