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US10807959, Example 101

E3L019671
Internal ID: BDB019671
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019671/BDB019671.sdf
Basic Properties
Compound ID
E3L019671
Internal ID
BDB019671
Molecular formula
C23H24ClN5O2
Molecular weight
437.931000
Exact mass
437.161853
XLogP
3.6321
TPSA
113.1200
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
ZPLOGCMMXPYNQG-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2cc(CNC(=N)N)cc(-c3ccnc(C)c3)c2)cc1Cl
Aliases
BDBM468831 (preferred) US10807959, Example 101 (source_name) BDBM468831 (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:BDBM468831 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468831 Open - 10.7270/Q26Q219X
PubChem CID146370727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2cc(CNC(=N)N)cc(-c3ccnc(C)c3)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019671/BDB019671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019671/BDB019671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019671/BDB019671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019671/BDB019671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019671/BDB019671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468831 Ki 2.1 nM Very high DOI: 10.7270/Q26Q219X 1