< Back to small molecule database

US10239843, Example 293

E3L016544
Internal ID: BDB016544
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016544/BDB016544.sdf
Basic Properties
Compound ID
E3L016544
Internal ID
BDB016544
Molecular formula
C21H27N5O4S
Molecular weight
445.545000
Exact mass
445.178375
XLogP
1.9341
TPSA
108.1100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
IQWKHYRAKNDDPR-UHFFFAOYSA-N
SMILES
CC(C)OCc1nn(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc12
Aliases
BDBM371186 (preferred) US10239843, Example 293 (source_name) BDBM371186 (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:BDBM371186 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371186 Open - 10.7270/Q21R6SSM
PubChem CID172636588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OCc1nn(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016544/BDB016544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016544/BDB016544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016544/BDB016544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016544/BDB016544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016544/BDB016544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371186 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1