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BDBM200730

E3L008221
Internal ID: BDB008221
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008221/BDB008221.sdf
Basic Properties
Compound ID
E3L008221
Internal ID
BDB008221
Molecular formula
C22H42N6O3
Molecular weight
438.617000
Exact mass
438.331839
XLogP
1.5144
TPSA
149.2000
HBA / HBD
4 / 6
Rotatable bonds
12
Heavy atoms / rings
31 / 1
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
RQHUOQKOISSCLV-KRWDZBQOSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1CCCCC1
Aliases
BDBM200730 (preferred) N-[(2S)-1-(cyclohexylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (source_name) BDBM200730 (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:BDBM200730 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200730 Open - 10.7270/Q27943GX
PubChem CID54766919 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)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008221/BDB008221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008221/BDB008221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008221/BDB008221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008221/BDB008221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008221/BDB008221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200730 IC50 <10000 nM Uncertain DOI: 10.7270/Q27943GX 1