< Back to small molecule database

BDBM435445

E3L018128
Internal ID: BDB018128
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018128/BDB018128.sdf
Basic Properties
Compound ID
E3L018128
Internal ID
BDB018128
Molecular formula
C28H30N2O5
Molecular weight
474.557000
Exact mass
474.215472
XLogP
4.3066
TPSA
107.5400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
QKUQIWILQMTNRG-UHFFFAOYSA-N
SMILES
CC(C)(CC(=O)N1CCC(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc2ccccc2c(=O)[nH]1
Aliases
BDBM435445 (preferred) 3-[1-[3,3-dimethyl-4-(1-oxo-2H-isoquinolin-3-yl)butanoyl]piperidine-4-carbonyl]benzoic acid (source_name) BDBM435445 (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:BDBM435445 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435445 Open - 10.7270/Q2J968R4
PubChem CID129104021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CC(=O)N1CCC(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018128/BDB018128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018128/BDB018128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018128/BDB018128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018128/BDB018128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018128/BDB018128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435445 IC50 9200 nM Low DOI: 10.7270/Q2J968R4 1