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US10807959, Example 88

E3L019658
Internal ID: BDB019658
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019658/BDB019658.sdf
Basic Properties
Compound ID
E3L019658
Internal ID
BDB019658
Molecular formula
C25H26Cl2N6O2
Molecular weight
513.429000
Exact mass
512.149429
XLogP
4.1363
TPSA
100.5300
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 0.12000000 nM
1 activity record(s) imported
InChIKey
JMFDWSXRBNSUPQ-UHFFFAOYSA-N
SMILES
CCOc1ncc(C)cc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
Aliases
BDBM468818 (preferred) US10807959, Example 88 (source_name) BDBM468818 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM468818 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468818 Open - 10.7270/Q26Q219X
PubChem CID146370974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ncc(C)cc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019658/BDB019658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019658/BDB019658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019658/BDB019658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019658/BDB019658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019658/BDB019658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468818 Ki 0.12 nM Very high DOI: 10.7270/Q26Q219X 1