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N-acetyl-l-norvalyl-l-arginyl-l-valinamide

E3L008166
Internal ID: BDB008166
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008166/BDB008166.sdf
Basic Properties
Compound ID
E3L008166
Internal ID
BDB008166
Molecular formula
C18H35N7O4
Molecular weight
413.523000
Exact mass
413.275053
XLogP
-1.3346
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
13
Heavy atoms / rings
29 / 0
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
LADORHAXPJCFIZ-IHRRRGAJSA-N
SMILES
CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C
Aliases
BDBM200675 (preferred) N-acetyl-l-norvalyl-l-arginyl-l-valinamide (source_name) BDBM200675 (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:BDBM200675 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200675 Open - 10.7270/Q27943GX
PubChem CID54765483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008166/BDB008166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008166/BDB008166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008166/BDB008166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008166/BDB008166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008166/BDB008166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200675 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1