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Ac-Ala-D-Phg(guanidino)(guanidino)-Ala-NH2

E3L008147
Internal ID: BDB008147
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008147/BDB008147.sdf
Basic Properties
Compound ID
E3L008147
Internal ID
BDB008147
Molecular formula
C17H25N7O4
Molecular weight
391.432000
Exact mass
391.196802
XLogP
-1.3361
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
8
Heavy atoms / rings
28 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HZTGZUDETIAEEI-MWODSPESSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(N)=O)c1ccc(NC(=N)N)cc1
Aliases
BDBM200656 (preferred) Ac-Ala-D-Phg(guanidino)(guanidino)-Ala-NH2 (source_name) BDBM200656 (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:BDBM200656 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200656 Open - 10.7270/Q27943GX
PubChem CID54767555 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](C(=O)N[C@@H](C)C(N)=O)c1ccc(NC(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008147/BDB008147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008147/BDB008147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008147/BDB008147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008147/BDB008147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008147/BDB008147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200656 IC50 >10000 nM Low DOI: 10.7270/Q27943GX 1