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BDBM214523

E3L009415
Internal ID: BDB009415
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009415/BDB009415.sdf
Basic Properties
Compound ID
E3L009415
Internal ID
BDB009415
Molecular formula
C26H29FN6O3
Molecular weight
492.555000
Exact mass
492.228517
XLogP
2.1004
TPSA
104.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
PUKBOQODQBJURB-UHFFFAOYSA-N
SMILES
Cn1cnc(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)c1
Aliases
BDBM214523 (preferred) 4-[[4-fluoro-3-[4-(1-methylimidazole-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214523 (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:BDBM214523 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214523 Open - 10.7270/Q2BZ64XD
PubChem CID69323904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009415/BDB009415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009415/BDB009415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009415/BDB009415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009415/BDB009415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009415/BDB009415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214523 Ki 1.8 nM Very high DOI: 10.7270/Q2BZ64XD 1