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Ac-Ala-Cit-Ala-NH2

E3L008145
Internal ID: BDB008145
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008145/BDB008145.sdf
Basic Properties
Compound ID
E3L008145
Internal ID
BDB008145
Molecular formula
C14H26N6O5
Molecular weight
358.399000
Exact mass
358.196468
XLogP
-2.5657
TPSA
185.5100
HBA / HBD
5 / 6
Rotatable bonds
10
Heavy atoms / rings
25 / 0
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
BRMMYDPTLKOTNP-NRPADANISA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](C)C(N)=O
Aliases
BDBM200654 (preferred) Ac-Ala-Cit-Ala-NH2 (source_name) BDBM200654 (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:BDBM200654 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200654 Open - 10.7270/Q27943GX
PubChem CID54767554 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](CCCNC(N)=O)C(=O)N[C@@H](C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008145/BDB008145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008145/BDB008145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008145/BDB008145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008145/BDB008145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008145/BDB008145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200654 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1