< Back to small molecule database

BDBM773592

E3L041349
Internal ID: BDB041349
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041349/BDB041349.sdf
Basic Properties
Compound ID
E3L041349
Internal ID
BDB041349
Molecular formula
C23H23F3N6O2
Molecular weight
472.471000
Exact mass
472.183459
XLogP
2.0404
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
KKDVPQKHTLAYHI-LBPRGKRZSA-N
SMILES
CNC(=O)c1ccc2c(n1)CC[C@H]1CN(Cc3c(F)c(F)c4nc(C)c(=O)[nH]c4c3F)CCN21
Aliases
BDBM773592 (preferred) (4aS)-N-methyl-3-[(5,7,8-trifluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxamide (source_name) BDBM773592 (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:BDBM773592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773592 Open - 10.7270/Q2D223FV
PubChem CID177274329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(n1)CC[C@H]1CN(Cc3c(F)c(F)c4nc(C)c(=O)[nH]c4c3F)CCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041349/BDB041349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041349/BDB041349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041349/BDB041349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041349/BDB041349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041349/BDB041349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773592 IC50 22 nM High DOI: 10.7270/Q2D223FV 1