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BDBM419679

E3L017559
Internal ID: BDB017559
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017559/BDB017559.sdf
Basic Properties
Compound ID
E3L017559
Internal ID
BDB017559
Molecular formula
C24H29N5O
Molecular weight
403.530000
Exact mass
403.237211
XLogP
3.2202
TPSA
64.2600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
WEWHCHRGRVSRSP-UHFFFAOYSA-N
SMILES
Cc1cccnc1N1CCN(Cc2cc(C)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM419679 (preferred) 10-methyl-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419679 (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:BDBM419679 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419679 Open - 10.7270/Q2736T8M
PubChem CID134595842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccnc1N1CCN(Cc2cc(C)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017559/BDB017559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017559/BDB017559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017559/BDB017559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017559/BDB017559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017559/BDB017559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419679 IC50 15 nM High DOI: 10.7270/Q2736T8M 1