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BDBM200718

E3L008209
Internal ID: BDB008209
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008209/BDB008209.sdf
Basic Properties
Compound ID
E3L008209
Internal ID
BDB008209
Molecular formula
C24H45N7O4
Molecular weight
495.669000
Exact mass
495.353303
XLogP
0.5827
TPSA
169.5100
HBA / HBD
5 / 6
Rotatable bonds
13
Heavy atoms / rings
35 / 1
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
HSVMNYHLCGEICV-KRWDZBQOSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NC1(C(N)=O)CCCC1
Aliases
BDBM200718 (preferred) 1-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (source_name) BDBM200718 (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:BDBM200718 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200718 Open - 10.7270/Q27943GX
PubChem CID54766456 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)C)C(=O)NC1(C(N)=O)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008209/BDB008209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008209/BDB008209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008209/BDB008209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008209/BDB008209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008209/BDB008209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200718 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1