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BDBM50446667

E3L056613
Internal ID: BDB056613
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056613/BDB056613.sdf
Basic Properties
Compound ID
E3L056613
Internal ID
BDB056613
Molecular formula
C19H15N3O2
Molecular weight
317.348000
Exact mass
317.116427
XLogP
2.4587
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
QAMXXAYIXDVFRX-UHFFFAOYSA-N
SMILES
C#CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
Aliases
BDBM50446667 (preferred) 2-(4-Prop-2-ynoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50446667 (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:BDBM50446667 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446667 Open - 10.1016/j.bmc.2014.01.019 PMID: 24503274
PubChem CID76328542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056613/BDB056613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056613/BDB056613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056613/BDB056613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056613/BDB056613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056613/BDB056613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50446667 IC50 19 nM High DOI: 10.1016/j.bmc.2014.01.019
PMID: 24503274 		1