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Ac-Val-Arg-Gly(tBu)-NH2

E3L008175
Internal ID: BDB008175
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008175/BDB008175.sdf
Basic Properties
Compound ID
E3L008175
Internal ID
BDB008175
Molecular formula
C19H37N7O4
Molecular weight
427.550000
Exact mass
427.290703
XLogP
-1.0886
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
11
Heavy atoms / rings
30 / 0
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WIWBCEHAPYCIRN-MELADBBJSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)C
Aliases
BDBM200684 (preferred) Ac-Val-Arg-Gly(tBu)-NH2 (source_name) BDBM200684 (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:BDBM200684 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200684 Open - 10.7270/Q27943GX
PubChem CID54765658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008175/BDB008175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008175/BDB008175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008175/BDB008175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008175/BDB008175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008175/BDB008175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200684 IC50 >10000 nM Low DOI: 10.7270/Q27943GX 1