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benzylcarbonyl-Ala-Arg-Ala-NH2

E3L008200
Internal ID: BDB008200
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008200/BDB008200.sdf
Basic Properties
Compound ID
E3L008200
Internal ID
BDB008200
Molecular formula
C20H31N7O4
Molecular weight
433.513000
Exact mass
433.243752
XLogP
-1.5281
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
12
Heavy atoms / rings
31 / 1
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
NKHHTULELAKZAO-YDHLFZDLSA-N
SMILES
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(N)=O
Aliases
BDBM200709 (preferred) benzylcarbonyl-Ala-Arg-Ala-NH2 (source_name) BDBM200709 (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:BDBM200709 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200709 Open - 10.7270/Q27943GX
PubChem CID54766308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008200/BDB008200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008200/BDB008200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008200/BDB008200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008200/BDB008200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008200/BDB008200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200709 IC50 >25000 nM Low DOI: 10.7270/Q27943GX 1