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c-Rucaparib

E3L008503
Internal ID: BDB008503
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008503/BDB008503.sdf
Basic Properties
Compound ID
E3L008503
Internal ID
BDB008503
Molecular formula
C22H25FN4O
Molecular weight
380.467000
Exact mass
380.201240
XLogP
3.0405
TPSA
74.1500
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4.40000000 nM
1 activity record(s) imported
InChIKey
NTHZKOWMZPOGQQ-UHFFFAOYSA-N
SMILES
CN(CCCN)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
Aliases
BDBM209931 (preferred) c-Rucaparib (source_name) BDBM209931 (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:BDBM209931 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209931 Open - 10.1016/j.chembiol.2016.10.011 PMID: 27866910
PubChem CID124081214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCN)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008503/BDB008503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008503/BDB008503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008503/BDB008503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008503/BDB008503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008503/BDB008503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209931 IC50 4.4 nM Very high DOI: 10.1016/j.chembiol.2016.10.011
PMID: 27866910 		1