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Parp1-IN-14

E3L018630
Internal ID: BDB018630
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018630/BDB018630.sdf
Basic Properties
Compound ID
E3L018630
Internal ID
BDB018630
Molecular formula
C28H24FN7O3
Molecular weight
525.544000
Exact mass
525.192466
XLogP
3.5321
TPSA
118.8900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
KFMRDHKVQWDRIC-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
Aliases
BDBM438104 (preferred) Parp1-IN-14 (source_name) BDBM438104 (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:BDBM438104 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438104 Open - 10.7270/Q2TM7F43; 10.7270/Q2445S6B PMID: 37567056
PubChem CID140912416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018630/BDB018630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018630/BDB018630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018630/BDB018630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018630/BDB018630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018630/BDB018630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438104 IC50 0.6 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438104 IC50 <1 nM Very high DOI: 10.7270/Q2TM7F43 1