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BDBM50605317

E3L062697
Internal ID: BDB062697
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062697/BDB062697.sdf
Basic Properties
Compound ID
E3L062697
Internal ID
BDB062697
Molecular formula
C28H44N8O5
Molecular weight
572.711000
Exact mass
572.343467
XLogP
-0.2017
TPSA
193.4100
HBA / HBD
6 / 8
Rotatable bonds
8
Heavy atoms / rings
41 / 2
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
ZAIPJVQTYUSDTG-LDFBIXNTSA-N
SMILES
CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O
Aliases
BDBM50605317 (preferred) BDBM50605317 (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:BDBM50605317 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605317 Open - 10.7270/Q2JQ153M PMID: 35436124
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062697/BDB062697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062697/BDB062697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062697/BDB062697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062697/BDB062697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062697/BDB062697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605317 Ki <1 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1