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BDBM214204

E3L009130
Internal ID: BDB009130
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009130/BDB009130.sdf
Basic Properties
Compound ID
E3L009130
Internal ID
BDB009130
Molecular formula
C27H28FN3O3
Molecular weight
461.537000
Exact mass
461.211470
XLogP
3.7124
TPSA
75.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 534.00000000 nM
1 activity record(s) imported
InChIKey
CJJAWKUCXLHLMW-UHFFFAOYSA-N
SMILES
O=C(c1ccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1)N1CCOCC1
Aliases
BDBM214204 (preferred) 4-[2-[4-fluoro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214204 (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:BDBM214204 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214204 Open - 10.7270/Q2BZ64XD
PubChem CID69096035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009130/BDB009130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009130/BDB009130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009130/BDB009130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009130/BDB009130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009130/BDB009130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214204 Ki 534 nM Moderate DOI: 10.7270/Q2BZ64XD 1