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BDBM200653

E3L008144
Internal ID: BDB008144
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008144/BDB008144.sdf
Basic Properties
Compound ID
E3L008144
Internal ID
BDB008144
Molecular formula
C14H27N5O4
Molecular weight
329.401000
Exact mass
329.206304
XLogP
-1.8852
TPSA
156.4100
HBA / HBD
5 / 5
Rotatable bonds
10
Heavy atoms / rings
23 / 0
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CVPQJYNEBFCCSM-QXEWZRGKSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
Aliases
BDBM200653 (preferred) (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (source_name) BDBM200653 (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:BDBM200653 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200653 Open - 10.7270/Q27943GX
PubChem CID54767552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008144/BDB008144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008144/BDB008144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008144/BDB008144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008144/BDB008144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008144/BDB008144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200653 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1