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BDBM756649

E3L039642
Internal ID: BDB039642
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039642/BDB039642.sdf
Basic Properties
Compound ID
E3L039642
Internal ID
BDB039642
Molecular formula
C24H25F2N7O2
Molecular weight
481.507000
Exact mass
481.203779
XLogP
2.2277
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
CKQIWMZDFHAWQD-CQSZACIVSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5c(C)cnn54)c3F)C[C@H]2C)c(F)n1
Aliases
BDBM756649 (preferred) 6-fluoro-5-[(2R)-4-[(6-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM756649 (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:BDBM756649 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756649 Open - 10.7270/Q2X3536V
PubChem CID172560061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5c(C)cnn54)c3F)C[C@H]2C)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039642/BDB039642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039642/BDB039642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039642/BDB039642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039642/BDB039642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039642/BDB039642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756649 IC50 0.21 nM Very high DOI: 10.7270/Q2X3536V 1