< Back to small molecule database

Ac-Val-Arg-Ac6c-NH2

E3L008173
Internal ID: BDB008173
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008173/BDB008173.sdf
Basic Properties
Compound ID
E3L008173
Internal ID
BDB008173
Molecular formula
C20H37N7O4
Molecular weight
439.561000
Exact mass
439.290703
XLogP
-0.8004
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
11
Heavy atoms / rings
31 / 1
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
KCEWAGNECYPOJQ-GJZGRUSLSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(N)=O)CCCCC1)C(C)C
Aliases
BDBM200682 (preferred) Ac-Val-Arg-Ac6c-NH2 (source_name) BDBM200682 (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:BDBM200682 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200682 Open - 10.7270/Q27943GX
PubChem CID54765657 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)NC1(C(N)=O)CCCCC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008173/BDB008173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008173/BDB008173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008173/BDB008173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008173/BDB008173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008173/BDB008173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200682 IC50 <10000 nM Uncertain DOI: 10.7270/Q27943GX 1