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BDBM773595

E3L041352
Internal ID: BDB041352
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041352/BDB041352.sdf
Basic Properties
Compound ID
E3L041352
Internal ID
BDB041352
Molecular formula
C26H22F2N4O2
Molecular weight
463.502305
Exact mass
463.189913
XLogP
3.8095
TPSA
75.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.70000000 nM
1 activity record(s) imported
InChIKey
ASIIIRGVACUDNM-FIBGUPNXSA-N
SMILES
[2H]C([2H])([2H])NC(=O)c1ccc(C2=CCN(Cc3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1
Aliases
BDBM773595 (preferred) 6-fluoro-5-[1-[(7-fluoro-5-oxo-6H-benzo[h]quinolin-8-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide (source_name) BDBM773595 (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:BDBM773595 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773595 Open - 10.7270/Q2D223FV
PubChem CID177859238 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(C2=CCN(Cc3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041352/BDB041352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041352/BDB041352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041352/BDB041352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041352/BDB041352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041352/BDB041352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773595 IC50 4.7 nM Very high DOI: 10.7270/Q2D223FV 1