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BDBM50445966

E3L056537
Internal ID: BDB056537
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056537/BDB056537.sdf
Basic Properties
Compound ID
E3L056537
Internal ID
BDB056537
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
2.6917
TPSA
64.1500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 630.00000000 nM
1 activity record(s) imported
InChIKey
ANWSEBBSNCTOTG-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2ccc3ccn(C(N)=O)c3n2)cc1
Aliases
BDBM50445966 (preferred) 6-[4-[(Dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide (source_name) BDBM50445966 (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:BDBM50445966 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445966 Open - 10.1016/j.bmc.2013.12.031 PMID: 24398383
PubChem CID76321173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2ccc3ccn(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056537/BDB056537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056537/BDB056537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056537/BDB056537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056537/BDB056537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056537/BDB056537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445966 IC50 630 nM Moderate DOI: 10.1016/j.bmc.2013.12.031
PMID: 24398383 		1