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BDBM595702

E3L029620
Internal ID: BDB029620
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029620/BDB029620.sdf
Basic Properties
Compound ID
E3L029620
Internal ID
BDB029620
Molecular formula
C22H23N5O
Molecular weight
373.460000
Exact mass
373.190260
XLogP
2.6794
TPSA
76.0200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
STXKGACBGMUSTM-UHFFFAOYSA-N
SMILES
CCc1cc2ccc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
Aliases
BDBM595702 (preferred) 6-[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM595702 (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:BDBM595702 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595702 Open - 10.7270/Q2W95F3D
PubChem CID25241834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ccc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029620/BDB029620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029620/BDB029620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029620/BDB029620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029620/BDB029620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029620/BDB029620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595702 IC50 7.7 nM Very high DOI: 10.7270/Q2W95F3D 1