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BDBM773603

E3L041360
Internal ID: BDB041360
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041360/BDB041360.sdf
Basic Properties
Compound ID
E3L041360
Internal ID
BDB041360
Molecular formula
C25H22F3N5O2
Molecular weight
483.490204
Exact mass
483.185113
XLogP
2.9815
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
VTFPXKYQAFPTQF-KLTYLHELSA-N
SMILES
[2H]C([2H])(c1ccc2c(c1F)CC(=O)c1cc(F)cnc1-2)N1CCN(c2ccc(C(=O)NC)nc2F)CC1
Aliases
BDBM773603 (preferred) 5-[4-[dideuterio-(3,7-difluoro-5-oxo-6H-benzo[h]quinolin-8-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM773603 (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:BDBM773603 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773603 Open - 10.7270/Q2D223FV
PubChem CID177859246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(c1ccc2c(c1F)CC(=O)c1cc(F)cnc1-2)N1CCN(c2ccc(C(=O)NC)nc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041360/BDB041360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041360/BDB041360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041360/BDB041360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041360/BDB041360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041360/BDB041360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773603 IC50 4.5 nM Very high DOI: 10.7270/Q2D223FV 1