< Back to small molecule database

BDBM214522

E3L009414
Internal ID: BDB009414
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009414/BDB009414.sdf
Basic Properties
Compound ID
E3L009414
Internal ID
BDB009414
Molecular formula
C26H31FN4O3
Molecular weight
466.557000
Exact mass
466.238019
XLogP
2.8532
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
SCYALTLVMIFQFJ-UHFFFAOYSA-N
SMILES
CC1(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)CC1
Aliases
BDBM214522 (preferred) 4-[[4-fluoro-3-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214522 (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:BDBM214522 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214522 Open - 10.7270/Q2BZ64XD
PubChem CID69323740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009414/BDB009414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009414/BDB009414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009414/BDB009414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009414/BDB009414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009414/BDB009414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214522 Ki 1.8 nM Very high DOI: 10.7270/Q2BZ64XD 1