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BDBM200733

E3L008224
Internal ID: BDB008224
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008224/BDB008224.sdf
Basic Properties
Compound ID
E3L008224
Internal ID
BDB008224
Molecular formula
C18H36N6O3
Molecular weight
384.525000
Exact mass
384.284889
XLogP
0.1537
TPSA
140.4100
HBA / HBD
4 / 5
Rotatable bonds
11
Heavy atoms / rings
27 / 0
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
SETIKPULJNQONO-ZDUSSCGKSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)C
Aliases
BDBM200733 (preferred) N-[(2S)-5-(diaminomethylideneamino)-1-(dimethylamino)-1-oxopentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (source_name) BDBM200733 (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:BDBM200733 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200733 Open - 10.7270/Q27943GX
PubChem CID54766920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008224/BDB008224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008224/BDB008224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008224/BDB008224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008224/BDB008224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008224/BDB008224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200733 IC50 >30000 nM Low DOI: 10.7270/Q27943GX 1