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c-Niraparib

E3L008501
Internal ID: BDB008501
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008501/BDB008501.sdf
Basic Properties
Compound ID
E3L008501
Internal ID
BDB008501
Molecular formula
C22H27N5O
Molecular weight
377.492000
Exact mass
377.221560
XLogP
2.6526
TPSA
90.1700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
QNMALODLYAPVNV-QGZVFWFLSA-N
SMILES
NCCCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
Aliases
BDBM209929 (preferred) c-Niraparib (source_name) BDBM209929 (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:BDBM209929 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209929 Open - 10.1016/j.chembiol.2016.10.011 PMID: 27866910
PubChem CID124081212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008501/BDB008501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008501/BDB008501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008501/BDB008501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008501/BDB008501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008501/BDB008501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209929 IC50 48 nM High DOI: 10.1016/j.chembiol.2016.10.011
PMID: 27866910 		1