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Ac-ARAEVHL-NH2

E3L052455
Internal ID: BDB052455
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052455/BDB052455.sdf
Basic Properties
Compound ID
E3L052455
Internal ID
BDB052455
Molecular formula
C36H61N13O10
Molecular weight
835.965000
Exact mass
835.466435
XLogP
-3.4887
TPSA
377.1700
HBA / HBD
11 / 12
Rotatable bonds
26
Heavy atoms / rings
59 / 1
Activity summary
Ki unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
CEMFFHOCMZLMEO-IBQXPFEUSA-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(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
Aliases
BDBM50318544 (preferred) Ac-ARAEVHL-NH2 (source_name) BDBM50318544 (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:BDBM50318544 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318544 Open - 10.1021/jm100139b PMID: 20575550
PubChem CID46889978 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(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052455/BDB052455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052455/BDB052455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052455/BDB052455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052455/BDB052455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052455/BDB052455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318544 IC50 160 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318544 Ki 30 nM High DOI: 10.1021/jm100139b
PMID: 20575550 		1