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Parp1-IN-18

E3L063682
Internal ID: BDB063682
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063682/BDB063682.sdf
Basic Properties
Compound ID
E3L063682
Internal ID
BDB063682
Molecular formula
C24H23F4N5O2
Molecular weight
489.473000
Exact mass
489.178788
XLogP
3.3533
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
YCFFFFZWUCHYKJ-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4cc(C(F)F)c(=O)[nH]c4c3F)CC2)c(F)n1
Aliases
BDBM50626160 (preferred) Parp1-IN-18 (source_name) BDBM50626160 (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:BDBM50626160 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626160 Open - 10.1021/acsmedchemlett.3c00554 PMID: 38352834
PubChem CID169110616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4cc(C(F)F)c(=O)[nH]c4c3F)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063682/BDB063682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063682/BDB063682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063682/BDB063682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063682/BDB063682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063682/BDB063682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626160 IC50 3 nM Very high DOI: 10.1021/acsmedchemlett.3c00554
PMID: 38352834 		1