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BDBM214528

E3L009420
Internal ID: BDB009420
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009420/BDB009420.sdf
Basic Properties
Compound ID
E3L009420
Internal ID
BDB009420
Molecular formula
C29H31FN8O3
Molecular weight
558.618000
Exact mass
558.250315
XLogP
2.7817
TPSA
129.1100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
FKYIFOBGCIUXID-UHFFFAOYSA-N
SMILES
CC(C)n1nnc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc21
Aliases
BDBM214528 (preferred) 8-[[4-fluoro-3-[4-(1-propan-2-ylbenzotriazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214528 (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:BDBM214528 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214528 Open - 10.7270/Q2BZ64XD
PubChem CID69321440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nnc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009420/BDB009420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009420/BDB009420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009420/BDB009420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009420/BDB009420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009420/BDB009420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214528 Ki 1.2 nM Very high DOI: 10.7270/Q2BZ64XD 1