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BDBM773605

E3L041362
Internal ID: BDB041362
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041362/BDB041362.sdf
Basic Properties
Compound ID
E3L041362
Internal ID
BDB041362
Molecular formula
C25H22F3N5O2
Molecular weight
486.508509
Exact mass
486.203943
XLogP
2.9815
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
VTFPXKYQAFPTQF-HGSMBRELSA-N
SMILES
[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(C([2H])([2H])c3ccc4c(c3F)CC(=O)c3cc(F)cnc3-4)CC2)c(F)n1
Aliases
BDBM773605 (preferred) 5-[4-[dideuterio-(3,7-difluoro-5-oxo-6H-benzo[h]quinolin-8-yl)methyl]piperazin-1-yl]-6-fluoro-N-(trideuteriomethyl)pyridine-2-carboxamide (source_name) BDBM773605 (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:BDBM773605 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773605 Open - 10.7270/Q2D223FV
PubChem CID177859248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(C([2H])([2H])c3ccc4c(c3F)CC(=O)c3cc(F)cnc3-4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041362/BDB041362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041362/BDB041362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041362/BDB041362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041362/BDB041362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041362/BDB041362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773605 IC50 5.2 nM Very high DOI: 10.7270/Q2D223FV 1