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BDBM595752

E3L029666
Internal ID: BDB029666
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029666/BDB029666.sdf
Basic Properties
Compound ID
E3L029666
Internal ID
BDB029666
Molecular formula
C24H26N6O3
Molecular weight
446.511000
Exact mass
446.206639
XLogP
1.6383
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
PVQUXVNBYLLBPW-INIZCTEOSA-N
SMILES
CNC(=O)c1ccc2c(n1)OC[C@@H]1CN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CCN21
Aliases
BDBM595752 (preferred) (10S)-12-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-N-methyl-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (source_name) BDBM595752 (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:BDBM595752 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595752 Open - 10.7270/Q2W95F3D
PubChem CID166088873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(n1)OC[C@@H]1CN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029666/BDB029666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029666/BDB029666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029666/BDB029666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029666/BDB029666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029666/BDB029666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595752 IC50 7 nM Very high DOI: 10.7270/Q2W95F3D 1