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BDBM419811

E3L017691
Internal ID: BDB017691
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017691/BDB017691.sdf
Basic Properties
Compound ID
E3L017691
Internal ID
BDB017691
Molecular formula
C25H27N5O2
Molecular weight
429.524000
Exact mass
429.216475
XLogP
3.6580
TPSA
77.4000
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 7.61000000 nM
1 activity record(s) imported
InChIKey
ORSBXGBOZDSEJT-UHFFFAOYSA-N
SMILES
Cc1noc2ccc(N3CCN(Cc4ccc5c6c(c(=O)[nH]c5c4)CCCN6)CC3)cc12
Aliases
BDBM419811 (preferred) 8-[[4-(3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419811 (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:BDBM419811 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419811 Open - 10.7270/Q2736T8M
PubChem CID124134660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2ccc(N3CCN(Cc4ccc5c6c(c(=O)[nH]c5c4)CCCN6)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017691/BDB017691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017691/BDB017691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017691/BDB017691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017691/BDB017691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017691/BDB017691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419811 IC50 7.61 nM Very high DOI: 10.7270/Q2736T8M 1