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MeNHCO-Ala-Arg-Ala-NH2

E3L008202
Internal ID: BDB008202
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008202/BDB008202.sdf
Basic Properties
Compound ID
E3L008202
Internal ID
BDB008202
Molecular formula
C14H28N8O4
Molecular weight
372.430000
Exact mass
372.223351
XLogP
-2.9580
TPSA
204.3200
HBA / HBD
5 / 8
Rotatable bonds
10
Heavy atoms / rings
26 / 0
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
WFQKMXWEVDYJHB-CIUDSAMLSA-N
SMILES
CNC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
Aliases
BDBM200711 (preferred) MeNHCO-Ala-Arg-Ala-NH2 (source_name) BDBM200711 (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:BDBM200711 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200711 Open - 10.7270/Q27943GX
PubChem CID54766311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008202/BDB008202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008202/BDB008202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008202/BDB008202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008202/BDB008202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008202/BDB008202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200711 IC50 <10000 nM Uncertain DOI: 10.7270/Q27943GX 1