< Back to small molecule database

BDBM214543

E3L009435
Internal ID: BDB009435
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009435/BDB009435.sdf
Basic Properties
Compound ID
E3L009435
Internal ID
BDB009435
Molecular formula
C27H26FN7O3
Molecular weight
515.549000
Exact mass
515.208116
XLogP
2.3324
TPSA
127.0800
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
Ki unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
JPHVGXPTQAJOLI-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]cnc2c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214543 (preferred) 8-[[3-[4-(3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214543 (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:BDBM214543 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214543 Open - 10.7270/Q2BZ64XD
PubChem CID69323162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2[nH]cnc2c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009435/BDB009435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009435/BDB009435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009435/BDB009435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009435/BDB009435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009435/BDB009435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214543 Ki 1 nM Very high DOI: 10.7270/Q2BZ64XD 1