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BDBM50248732

E3L049801
Internal ID: BDB049801
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049801/BDB049801.sdf
Basic Properties
Compound ID
E3L049801
Internal ID
BDB049801
Molecular formula
C19H24FN5O2
Molecular weight
373.432000
Exact mass
373.191403
XLogP
1.9377
TPSA
104.1100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
DFLMYYBQQIIOLC-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12
Aliases
BDBM50248732 (preferred) 2-[3-(cyclohexylamino)pyrrolidine-1-carbonyl]-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM50248732 (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:BDBM50248732 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248732 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137645265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049801/BDB049801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049801/BDB049801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049801/BDB049801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049801/BDB049801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049801/BDB049801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248732 IC50 37 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1