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Parp-1-IN-1

E3L062275
Internal ID: BDB062275
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062275/BDB062275.sdf
Basic Properties
Compound ID
E3L062275
Internal ID
BDB062275
Molecular formula
C23H25FN4O
Molecular weight
392.478000
Exact mass
392.201240
XLogP
3.1830
TPSA
74.1500
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 0.96000000 nM
1 activity record(s) imported
InChIKey
FNXYFOFBZPBUFN-UHFFFAOYSA-N
SMILES
NC1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1
Aliases
BDBM50596003 (preferred) Parp-1-IN-1 (source_name) BDBM50596003 (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:BDBM50596003 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596003 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID163196410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062275/BDB062275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062275/BDB062275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062275/BDB062275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062275/BDB062275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062275/BDB062275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596003 IC50 0.96 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1