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BDBM50445961

E3L056532
Internal ID: BDB056532
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056532/BDB056532.sdf
Basic Properties
Compound ID
E3L056532
Internal ID
BDB056532
Molecular formula
C20H23N5O
Molecular weight
349.438000
Exact mass
349.190260
XLogP
2.3775
TPSA
67.3900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1560.00000000 nM
1 activity record(s) imported
InChIKey
JKGMZEORGIKORD-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2ccc(-c3ccc4ccn(C(N)=O)c4n3)cc2)CC1
Aliases
BDBM50445961 (preferred) 6-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide (source_name) BDBM50445961 (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:BDBM50445961 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445961 Open - 10.1016/j.bmc.2013.12.031 PMID: 24398383
PubChem CID76324804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc(-c3ccc4ccn(C(N)=O)c4n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056532/BDB056532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056532/BDB056532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056532/BDB056532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056532/BDB056532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056532/BDB056532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445961 IC50 1560 nM Low DOI: 10.1016/j.bmc.2013.12.031
PMID: 24398383 		1