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BDBM419778

E3L017658
Internal ID: BDB017658
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017658/BDB017658.sdf
Basic Properties
Compound ID
E3L017658
Internal ID
BDB017658
Molecular formula
C24H26N6O
Molecular weight
414.513000
Exact mass
414.216809
XLogP
2.7835
TPSA
88.0500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QRCXUSCTMYLUAI-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ccc(C#N)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM419778 (preferred) 6-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM419778 (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:BDBM419778 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419778 Open - 10.7270/Q2736T8M
PubChem CID134595877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ccc(C#N)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017658/BDB017658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017658/BDB017658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017658/BDB017658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017658/BDB017658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017658/BDB017658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419778 IC50 21 nM High DOI: 10.7270/Q2736T8M 1