< Back to small molecule database

Rucaparib

E3L045372
Internal ID: BDB045372
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045372/BDB045372.sdf
Basic Properties
Compound ID
E3L045372
Internal ID
BDB045372
Molecular formula
C19H18FN3O
Molecular weight
323.371000
Exact mass
323.143390
XLogP
2.9793
TPSA
56.9200
HBA / HBD
2 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
HMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
Aliases
BDBM50076330 (preferred) Rucaparib (source_name) BDBM50076330 (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:BDBM50076330 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076330 Open - 10.7270/Q2BP07DW PMID: 37948954
PubChem CID9931954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045372/BDB045372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045372/BDB045372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045372/BDB045372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045372/BDB045372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045372/BDB045372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50076330 Ki 1.4 nM Very high DOI: 10.7270/Q2BP07DW
PMID: 37948954 		1