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BDBM50445965

E3L056536
Internal ID: BDB056536
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056536/BDB056536.sdf
Basic Properties
Compound ID
E3L056536
Internal ID
BDB056536
Molecular formula
C13H17N5O
Molecular weight
259.313000
Exact mass
259.143310
XLogP
0.7149
TPSA
67.3900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
YXYLHTGGPKHQSK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc3ccn(C(N)=O)c3n2)CC1
Aliases
BDBM50445965 (preferred) 6-(4-Methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine-1-carboxamide (source_name) BDBM50445965 (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:BDBM50445965 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445965 Open - 10.1016/j.bmc.2013.12.031 PMID: 24398383
PubChem CID76317441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3ccn(C(N)=O)c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056536/BDB056536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056536/BDB056536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056536/BDB056536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056536/BDB056536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056536/BDB056536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445965 IC50 770 nM Moderate DOI: 10.1016/j.bmc.2013.12.031
PMID: 24398383 		1