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BDBM207559

E3L008413
Internal ID: BDB008413
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008413/BDB008413.sdf
Basic Properties
Compound ID
E3L008413
Internal ID
BDB008413
Molecular formula
C15H15N3O
Molecular weight
253.305000
Exact mass
253.121512
XLogP
2.5878
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 19.00000000 nM
3 activity record(s) imported
InChIKey
WCAMYOIGSKFYKH-UHFFFAOYSA-N
SMILES
CC1(C)CCc2[nH]c3cccc4c3c2C1=NNC4=O
Aliases
BDBM207559 (preferred) 4,4-Dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207559 (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:BDBM207559 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207559 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCc2[nH]c3cccc4c3c2C1=NNC4=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008413/BDB008413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008413/BDB008413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008413/BDB008413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008413/BDB008413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008413/BDB008413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207559 IC50 19 nM High DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207559 IC50 18600 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207559 IC50 18600 nM Low DOI: 10.7270/Q2CN75ZV 1