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BDBM200727

E3L008218
Internal ID: BDB008218
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008218/BDB008218.sdf
Basic Properties
Compound ID
E3L008218
Internal ID
BDB008218
Molecular formula
C21H42N6O3
Molecular weight
426.606000
Exact mass
426.331839
XLogP
1.3703
TPSA
149.2000
HBA / HBD
4 / 6
Rotatable bonds
14
Heavy atoms / rings
30 / 0
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZYWHWXWISRCLFE-INIZCTEOSA-N
SMILES
CCC(CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C
Aliases
BDBM200727 (preferred) N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (source_name) BDBM200727 (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:BDBM200727 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200727 Open - 10.7270/Q27943GX
PubChem CID54766764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008218/BDB008218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008218/BDB008218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008218/BDB008218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008218/BDB008218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008218/BDB008218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200727 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1