< Back to small molecule database

BDBM207606

E3L008459
Internal ID: BDB008459
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008459/BDB008459.sdf
Basic Properties
Compound ID
E3L008459
Internal ID
BDB008459
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
2.0037
TPSA
77.5600
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
HTRPLWGQNMXGRD-UHFFFAOYSA-N
SMILES
CC(C)(C)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207606 (preferred) 2-Pivaloyl-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207606 (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:BDBM207606 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207606 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008459/BDB008459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008459/BDB008459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008459/BDB008459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008459/BDB008459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008459/BDB008459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207606 IC50 11000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207606 IC50 11000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207606 IC50 11 nM High DOI: 10.7270/Q2QV3KBD 1