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BDBM785464

E3L042716
Internal ID: BDB042716
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042716/BDB042716.sdf
Basic Properties
Compound ID
E3L042716
Internal ID
BDB042716
Molecular formula
C24H29FN6O2
Molecular weight
452.534000
Exact mass
452.233602
XLogP
0.3742
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.70400000 nM
1 activity record(s) imported
InChIKey
BFKXMYVUFPJBRG-UHFFFAOYSA-N
SMILES
Cc1nc(C(=O)NC2CC2)ccc1N1CCN(CC2C=c3[nH]c(=O)c(C)nc3=C(F)C2)CC1
Aliases
BDBM785464 (preferred) N-cyclopropyl-5-[4-[(8-fluoro-2-methyl-3-oxo-6,7-dihydro-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (source_name) BDBM785464 (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:BDBM785464 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785464 Open - 10.7270/Q25T3R88
PubChem CID178185082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(=O)NC2CC2)ccc1N1CCN(CC2C=c3[nH]c(=O)c(C)nc3=C(F)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042716/BDB042716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042716/BDB042716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042716/BDB042716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042716/BDB042716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042716/BDB042716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM785464 IC50 0.704 nM Very high DOI: 10.7270/Q25T3R88 1