< Back to small molecule database

BDBM214455

E3L009349
Internal ID: BDB009349
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009349/BDB009349.sdf
Basic Properties
Compound ID
E3L009349
Internal ID
BDB009349
Molecular formula
C25H25ClFN5O2
Molecular weight
481.959000
Exact mass
481.168081
XLogP
3.4737
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
YAPFTLFWVYILRB-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2Cl)CC1
Aliases
BDBM214455 (preferred) 8-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214455 (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:BDBM214455 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214455 Open - 10.7270/Q2BZ64XD
PubChem CID69321785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009349/BDB009349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009349/BDB009349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009349/BDB009349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009349/BDB009349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009349/BDB009349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214455 Ki 2.1 nM Very high DOI: 10.7270/Q2BZ64XD 1