< Back to small molecule database

BDBM200651

E3L008142
Internal ID: BDB008142
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008142/BDB008142.sdf
Basic Properties
Compound ID
E3L008142
Internal ID
BDB008142
Molecular formula
C14H26N4O4
Molecular weight
314.386000
Exact mass
314.195405
XLogP
-0.8240
TPSA
130.3900
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
22 / 0
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
PPQYFNFSTMEOPX-QXEWZRGKSA-N
SMILES
CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
Aliases
BDBM200651 (preferred) (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (source_name) BDBM200651 (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:BDBM200651 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200651 Open - 10.7270/Q27943GX
PubChem CID54767390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008142/BDB008142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008142/BDB008142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008142/BDB008142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008142/BDB008142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008142/BDB008142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200651 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1