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US10807959, Example 61

E3L019631
Internal ID: BDB019631
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019631/BDB019631.sdf
Basic Properties
Compound ID
E3L019631
Internal ID
BDB019631
Molecular formula
C27H30N4O3
Molecular weight
458.562000
Exact mass
458.231791
XLogP
4.2861
TPSA
84.8400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
DUYCQNMACVKGGS-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccncc3C)c2)cc(OC)c1
Aliases
BDBM468791 (preferred) US10807959, Example 61 (source_name) BDBM468791 (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:BDBM468791 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468791 Open - 10.7270/Q26Q219X
PubChem CID146370755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccncc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019631/BDB019631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019631/BDB019631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019631/BDB019631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019631/BDB019631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019631/BDB019631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468791 Ki 1.8 nM Very high DOI: 10.7270/Q26Q219X 1