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Ac-Val-Arg-Aib-NH2

E3L008174
Internal ID: BDB008174
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008174/BDB008174.sdf
Basic Properties
Compound ID
E3L008174
Internal ID
BDB008174
Molecular formula
C17H33N7O4
Molecular weight
399.496000
Exact mass
399.259403
XLogP
-1.7247
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
11
Heavy atoms / rings
28 / 0
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MYJCOJFSRGUINP-RYUDHWBXSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)C(N)=O)C(C)C
Aliases
BDBM200683 (preferred) Ac-Val-Arg-Aib-NH2 (source_name) BDBM200683 (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:BDBM200683 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200683 Open - 10.7270/Q27943GX
PubChem CID54765660 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)NC(C)(C)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008174/BDB008174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008174/BDB008174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008174/BDB008174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008174/BDB008174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008174/BDB008174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200683 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1