< Back to small molecule database

Ac-Thr-Arg-Ala-NH2

E3L008141
Internal ID: BDB008141
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008141/BDB008141.sdf
Basic Properties
Compound ID
E3L008141
Internal ID
BDB008141
Molecular formula
C15H29N7O5
Molecular weight
387.441000
Exact mass
387.223017
XLogP
-3.3900
TPSA
212.5200
HBA / HBD
6 / 8
Rotatable bonds
11
Heavy atoms / rings
27 / 0
Activity summary
IC50 < 30000.00000000 nM
1 activity record(s) imported
InChIKey
GEZOIJGLVBLZBV-OEIWMXHLSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
Aliases
BDBM200650 (preferred) Ac-Thr-Arg-Ala-NH2 (source_name) BDBM200650 (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:BDBM200650 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200650 Open - 10.7270/Q27943GX
PubChem CID54767392 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)N[C@@H](C)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008141/BDB008141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008141/BDB008141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008141/BDB008141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008141/BDB008141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008141/BDB008141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200650 IC50 <30000 nM Uncertain DOI: 10.7270/Q27943GX 1