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BDBM757058

E3L039691
Internal ID: BDB039691
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039691/BDB039691.sdf
Basic Properties
Compound ID
E3L039691
Internal ID
BDB039691
Molecular formula
C24H26F2N6O2
Molecular weight
468.508000
Exact mass
468.208531
XLogP
2.6426
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
MKWJWRCMHZZWAU-FIWHBWSRSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(C)(F)F)c(=O)[nH]c4c3)[C@@H]3CCC32)cn1
Aliases
BDBM757058 (preferred) BDBM757058 (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:BDBM757058 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757058 Open - 10.7270/Q24M9997
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(C)(F)F)c(=O)[nH]c4c3)[C@@H]3CCC32)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039691/BDB039691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039691/BDB039691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039691/BDB039691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039691/BDB039691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039691/BDB039691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757058 IC50 4.3 nM Very high DOI: 10.7270/Q24M9997 1