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BDBM628433

E3L031368
Internal ID: BDB031368
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031368/BDB031368.sdf
Basic Properties
Compound ID
E3L031368
Internal ID
BDB031368
Molecular formula
C24H23F2N7O2
Molecular weight
479.491000
Exact mass
479.188129
XLogP
2.0634
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
TYBZFWDSFYRLGY-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccnn54)c3F)CC2)c(F)n1
Aliases
BDBM628433 (preferred) N-cyclopropyl-6-fluoro-5-[4-[(6-fluoro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM628433 (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:BDBM628433 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628433 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccnn54)c3F)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031368/BDB031368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031368/BDB031368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031368/BDB031368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031368/BDB031368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031368/BDB031368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628433 IC50 22 nM High DOI: 10.7270/Q2251PB3 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628433 IC50 22 nM High DOI: 10.7270/Q2K93CPN 1