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BDBM595711

E3L029629
Internal ID: BDB029629
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029629/BDB029629.sdf
Basic Properties
Compound ID
E3L029629
Internal ID
BDB029629
Molecular formula
C23H26N6O3
Molecular weight
434.500000
Exact mass
434.206639
XLogP
1.3233
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
DXIMOTGAHXBNFM-MRXNPFEDSA-N
SMILES
CCc1cc2ncc(CN3CCN4c5ccc(C(=O)NC)nc5OC[C@H]4C3)cc2[nH]c1=O
Aliases
BDBM595711 (preferred) (10R)-12-[(7-ethyl-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) BDBM595711 (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:BDBM595711 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595711 Open - 10.7270/Q2W95F3D; 10.7270/Q2FF3XQV
PubChem CID166021833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN4c5ccc(C(=O)NC)nc5OC[C@H]4C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029629/BDB029629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029629/BDB029629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029629/BDB029629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029629/BDB029629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029629/BDB029629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595711 IC50 1.6 nM Very high DOI: 10.7270/Q2W95F3D 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595711 IC50 11 nM High DOI: 10.7270/Q2FF3XQV 1