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Ac-Ala-Arg-Ala-NHiPr

E3L008184
Internal ID: BDB008184
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008184/BDB008184.sdf
Basic Properties
Compound ID
E3L008184
Internal ID
BDB008184
Molecular formula
C17H33N7O4
Molecular weight
399.496000
Exact mass
399.259403
XLogP
-1.7116
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
11
Heavy atoms / rings
28 / 0
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
JRNRWBLWDYGDTO-GVXVVHGQSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NC(C)C
Aliases
BDBM200693 (preferred) Ac-Ala-Arg-Ala-NHiPr (source_name) BDBM200693 (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:BDBM200693 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200693 Open - 10.7270/Q27943GX
PubChem CID54765828 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](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008184/BDB008184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008184/BDB008184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008184/BDB008184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008184/BDB008184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008184/BDB008184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200693 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1