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BDBM50639777

E3L064850
Internal ID: BDB064850
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064850/BDB064850.sdf
Basic Properties
Compound ID
E3L064850
Internal ID
BDB064850
Molecular formula
C20H20N4O
Molecular weight
332.407000
Exact mass
332.163711
XLogP
3.4102
TPSA
69.2800
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
CDDMAJJEUDLCTJ-UHFFFAOYSA-N
SMILES
CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C=NNC4=O)cc1
Aliases
BDBM50639777 (preferred) 2-[4-[(Propan-2-ylamino)methyl]phenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one (source_name) BDBM50639777 (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:BDBM50639777 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639777 Open - 10.7270/Q20P14MM PMID: 38762915
PubChem CID177376778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C=NNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064850/BDB064850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064850/BDB064850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064850/BDB064850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064850/BDB064850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064850/BDB064850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639777 IC50 14 nM High DOI: 10.7270/Q20P14MM
PMID: 38762915 		1