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BDBM200738

E3L008229
Internal ID: BDB008229
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008229/BDB008229.sdf
Basic Properties
Compound ID
E3L008229
Internal ID
BDB008229
Molecular formula
C25H42N6O3
Molecular weight
474.650000
Exact mass
474.331839
XLogP
1.8145
TPSA
149.2000
HBA / HBD
4 / 6
Rotatable bonds
15
Heavy atoms / rings
34 / 1
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
XDDZAQKRHJGQMW-FQEVSTJZSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCc1ccccc1
Aliases
BDBM200738 (preferred) N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(3-phenylpropylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (source_name) BDBM200738 (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:BDBM200738 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200738 Open - 10.7270/Q27943GX
PubChem CID54767072 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)NCCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008229/BDB008229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008229/BDB008229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008229/BDB008229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008229/BDB008229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008229/BDB008229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200738 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1