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Ac-ARAEVH-NH2

E3L052456
Internal ID: BDB052456
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052456/BDB052456.sdf
Basic Properties
Compound ID
E3L052456
Internal ID
BDB052456
Molecular formula
C30H50N12O9
Molecular weight
722.805000
Exact mass
722.382371
XLogP
-4.0196
TPSA
348.0700
HBA / HBD
10 / 11
Rotatable bonds
22
Heavy atoms / rings
51 / 1
Activity summary
Ki unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
AFTMQAFHRKDEPI-CMQAMBHRSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
Aliases
BDBM50318545 (preferred) Ac-ARAEVH-NH2 (source_name) BDBM50318545 (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:BDBM50318545 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318545 Open - 10.1021/jm100139b PMID: 20575550
PubChem CID46889979 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](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052456/BDB052456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052456/BDB052456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052456/BDB052456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052456/BDB052456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052456/BDB052456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318545 IC50 400 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318545 Ki 90 nM High DOI: 10.1021/jm100139b
PMID: 20575550 		1