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Ac-ARAEVHLRKS-NH2

E3L052452
Internal ID: BDB052452
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052452/BDB052452.sdf
Basic Properties
Compound ID
E3L052452
Internal ID
BDB052452
Molecular formula
C51H90N20O14
Molecular weight
1207.407000
Exact mass
1206.694538
XLogP
-6.8594
TPSA
575.1200
HBA / HBD
17 / 19
Rotatable bonds
41
Heavy atoms / rings
85 / 1
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
JDETYDIWHLTWSR-BJMIAJMISA-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(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
Aliases
BDBM50318541 (preferred) Ac-ARAEVHLRKS-NH2 (source_name) BDBM50318541 (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:BDBM50318541 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318541 Open - 10.1021/jm100139b PMID: 20575550
PubChem CID46867009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference 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(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052452/BDB052452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052452/BDB052452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052452/BDB052452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052452/BDB052452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052452/BDB052452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318541 IC50 20 nM High DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318541 Ki 3 nM Very high DOI: 10.1021/jm100139b
PMID: 20575550 		1