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BDBM214566

E3L009458
Internal ID: BDB009458
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009458/BDB009458.sdf
Basic Properties
Compound ID
E3L009458
Internal ID
BDB009458
Molecular formula
C29H30FN7O3
Molecular weight
543.603000
Exact mass
543.239416
XLogP
3.0309
TPSA
127.0800
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
CMPIVLGXURZTML-UHFFFAOYSA-N
SMILES
Cc1nc2cc(C(=O)N3CCCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc2[nH]1
Aliases
BDBM214566 (preferred) 8-[[4-fluoro-3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214566 (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:BDBM214566 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214566 Open - 10.7270/Q2BZ64XD
PubChem CID25120488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(C(=O)N3CCCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009458/BDB009458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009458/BDB009458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009458/BDB009458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009458/BDB009458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009458/BDB009458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214566 Ki 2.7 nM Very high DOI: 10.7270/Q2BZ64XD 1