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BDBM50445962

E3L056533
Internal ID: BDB056533
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056533/BDB056533.sdf
Basic Properties
Compound ID
E3L056533
Internal ID
BDB056533
Molecular formula
C23H22FN5O3
Molecular weight
435.459000
Exact mass
435.170668
XLogP
2.4636
TPSA
101.5300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1120.00000000 nM
1 activity record(s) imported
InChIKey
VOHFXWGNRCKJKA-UHFFFAOYSA-N
SMILES
NC(=O)n1ccc2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nc21
Aliases
BDBM50445962 (preferred) 6-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridine-1-carboxamide (source_name) BDBM50445962 (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:BDBM50445962 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445962 Open - 10.1016/j.bmc.2013.12.031 PMID: 24398383
PubChem CID76310217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)n1ccc2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056533/BDB056533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056533/BDB056533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056533/BDB056533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056533/BDB056533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056533/BDB056533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445962 IC50 1120 nM Low DOI: 10.1016/j.bmc.2013.12.031
PMID: 24398383 		1