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US10844044, Example 183

E3L019825
Internal ID: BDB019825
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019825/BDB019825.sdf
Basic Properties
Compound ID
E3L019825
Internal ID
BDB019825
Molecular formula
C22H25ClN4O2
Molecular weight
412.921000
Exact mass
412.166604
XLogP
3.6449
TPSA
72.0400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 0.71000000 nM
1 activity record(s) imported
InChIKey
SPWRKNPIYYHHOE-UHFFFAOYSA-N
SMILES
CCOc1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
Aliases
BDBM473192 (preferred) US10844044, Example 183 (source_name) BDBM473192 (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:BDBM473192 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473192 Open - 10.7270/Q21R6TKB
PubChem CID146455921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019825/BDB019825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019825/BDB019825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019825/BDB019825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019825/BDB019825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019825/BDB019825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473192 Ki 0.71 nM Very high DOI: 10.7270/Q21R6TKB 1