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butanoyl-Ala-Arg-Ala-NH2

E3L008194
Internal ID: BDB008194
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008194/BDB008194.sdf
Basic Properties
Compound ID
E3L008194
Internal ID
BDB008194
Molecular formula
C16H31N7O4
Molecular weight
385.469000
Exact mass
385.243752
XLogP
-1.9707
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
12
Heavy atoms / rings
27 / 0
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
GFWOUOAPPPWLRP-DCAQKATOSA-N
SMILES
CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
Aliases
BDBM200703 (preferred) butanoyl-Ala-Arg-Ala-NH2 (source_name) BDBM200703 (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:BDBM200703 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200703 Open - 10.7270/Q27943GX
PubChem CID54766151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=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/BDB008194/BDB008194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008194/BDB008194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008194/BDB008194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008194/BDB008194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008194/BDB008194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200703 IC50 <5000 nM Uncertain DOI: 10.7270/Q27943GX 1