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BDBM756636

E3L039631
Internal ID: BDB039631
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039631/BDB039631.sdf
Basic Properties
Compound ID
E3L039631
Internal ID
BDB039631
Molecular formula
C24H23F4N7O2
Molecular weight
517.487000
Exact mass
517.184936
XLogP
2.7189
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.57000000 nM
1 activity record(s) imported
InChIKey
MNYRGTQKMZAQTE-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5c(C)cnn54)c3F)CC2)c(C(F)(F)F)n1
Aliases
BDBM756636 (preferred) 5-[4-[(6-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide (source_name) BDBM756636 (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:BDBM756636 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756636 Open - 10.7270/Q2X3536V
PubChem CID172560216 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)CC2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039631/BDB039631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039631/BDB039631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039631/BDB039631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039631/BDB039631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039631/BDB039631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756636 IC50 0.57 nM Very high DOI: 10.7270/Q2X3536V 1