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BDBM50315783

E3L052243
Internal ID: BDB052243
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052243/BDB052243.sdf
Basic Properties
Compound ID
E3L052243
Internal ID
BDB052243
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
2.7958
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
FJMYVHKWFNIERC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12
Aliases
BDBM50315783 (preferred) 2-(4-Piperidin-4-ylphenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50315783 (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:BDBM50315783 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315783 Open - 10.1021/jm901775y PMID: 20337371
PubChem CID16665391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052243/BDB052243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052243/BDB052243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052243/BDB052243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052243/BDB052243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052243/BDB052243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315783 EC50 15 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315783 Ki 2 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1