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BDBM207560

E3L008414
Internal ID: BDB008414
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008414/BDB008414.sdf
Basic Properties
Compound ID
E3L008414
Internal ID
BDB008414
Molecular formula
C19H15N3O
Molecular weight
301.349000
Exact mass
301.121512
XLogP
3.3454
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
JFJGQBKALIOSDA-UHFFFAOYSA-N
SMILES
O=C1NN=C2CC(c3ccccc3)Cc3[nH]c4cccc1c4c32
Aliases
BDBM207560 (preferred) 3-Phenyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207560 (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:BDBM207560 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207560 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV
PubChem CID136242894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CC(c3ccccc3)Cc3[nH]c4cccc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008414/BDB008414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008414/BDB008414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008414/BDB008414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008414/BDB008414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008414/BDB008414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207560 IC50 6.3 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207560 IC50 6300 nM Low DOI: 10.7270/Q2CN75ZV 1