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US10501466, Example B3

E3L017812
Internal ID: BDB017812
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017812/BDB017812.sdf
Basic Properties
Compound ID
E3L017812
Internal ID
BDB017812
Molecular formula
C24H25N3O2
Molecular weight
387.483000
Exact mass
387.194677
XLogP
4.2306
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
Ki unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
PHINNLAJTUGZSZ-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NC2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
Aliases
BDBM423368 (preferred) US10501466, Example B3 (source_name) BDBM423368 (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:BDBM423368 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423368 Open - 10.7270/Q2319Z71
PubChem CID138470393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NC2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017812/BDB017812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017812/BDB017812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017812/BDB017812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017812/BDB017812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017812/BDB017812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423368 Ki 30 nM High DOI: 10.7270/Q2319Z71 1