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BDBM419824

E3L017704
Internal ID: BDB017704
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017704/BDB017704.sdf
Basic Properties
Compound ID
E3L017704
Internal ID
BDB017704
Molecular formula
C24H24FN5O3
Molecular weight
449.486000
Exact mass
449.186318
XLogP
3.3966
TPSA
94.5100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
BYVRMNFKQPRJNP-IRXDYDNUSA-N
SMILES
O=c1[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3ccc([N+](=O)[O-])cc3F)ccc2c2c1CCCN2
Aliases
BDBM419824 (preferred) 8-[[(1S,4S)-5-(2-fluoro-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419824 (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:BDBM419824 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419824 Open - 10.7270/Q2736T8M
PubChem CID124134776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3ccc([N+](=O)[O-])cc3F)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017704/BDB017704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017704/BDB017704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017704/BDB017704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017704/BDB017704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017704/BDB017704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419824 IC50 10 nM Very high DOI: 10.7270/Q2736T8M 1