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Niraparib metabolite M1

E3L045515
Internal ID: BDB045515
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045515/BDB045515.sdf
Basic Properties
Compound ID
E3L045515
Internal ID
BDB045515
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
3.1907
TPSA
67.1500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
HDQHGRLURKGIFL-CQSZACIVSA-N
SMILES
O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
Aliases
BDBM50084624 (preferred) Niraparib metabolite M1 (source_name) BDBM50084624 (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:BDBM50084624 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084624 Open - 10.1021/jm5018237 PMID: 25761096
PubChem CID118737587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045515/BDB045515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045515/BDB045515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045515/BDB045515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045515/BDB045515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045515/BDB045515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50084624 IC50 3.8 nM Very high DOI: 10.1021/jm5018237
PMID: 25761096 		1