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BDBM214214

E3L009140
Internal ID: BDB009140
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009140/BDB009140.sdf
Basic Properties
Compound ID
E3L009140
Internal ID
BDB009140
Molecular formula
C27H28FN3O2
Molecular weight
445.538000
Exact mass
445.216555
XLogP
4.6932
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 436.00000000 nM
1 activity record(s) imported
InChIKey
QSRJEESIYKHGPU-UHFFFAOYSA-N
SMILES
CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)NC3CC3)c2)c1
Aliases
BDBM214214 (preferred) N-cyclopropyl-3-[2-fluoro-5-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]phenyl]benzamide (source_name) BDBM214214 (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:BDBM214214 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214214 Open - 10.7270/Q2BZ64XD
PubChem CID69090519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)NC3CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009140/BDB009140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009140/BDB009140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009140/BDB009140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009140/BDB009140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009140/BDB009140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214214 Ki 436 nM Moderate DOI: 10.7270/Q2BZ64XD 1