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BDBM419684

E3L017564
Internal ID: BDB017564
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017564/BDB017564.sdf
Basic Properties
Compound ID
E3L017564
Internal ID
BDB017564
Molecular formula
C24H27BrN4O
Molecular weight
467.411000
Exact mass
466.136824
XLogP
4.2793
TPSA
51.3700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
MTGCLPPGFMOPMS-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ccc(Br)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM419684 (preferred) 8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419684 (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:BDBM419684 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419684 Open - 10.7270/Q2736T8M
PubChem CID134595845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ccc(Br)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017564/BDB017564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017564/BDB017564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017564/BDB017564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017564/BDB017564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017564/BDB017564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419684 IC50 90 nM High DOI: 10.7270/Q2736T8M 1