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BDBM200657

E3L008148
Internal ID: BDB008148
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008148/BDB008148.sdf
Basic Properties
Compound ID
E3L008148
Internal ID
BDB008148
Molecular formula
C16H29N7O4
Molecular weight
383.453000
Exact mass
383.228102
XLogP
-2.4087
TPSA
183.5000
HBA / HBD
5 / 6
Rotatable bonds
7
Heavy atoms / rings
27 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NLMGSMFPNGNURW-AUTRQRHGSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C1CCN(C(=N)N)CC1
Aliases
BDBM200657 (preferred) (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide (source_name) BDBM200657 (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:BDBM200657 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200657 Open - 10.7270/Q27943GX
PubChem CID54767556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C1CCN(C(=N)N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008148/BDB008148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008148/BDB008148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008148/BDB008148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008148/BDB008148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008148/BDB008148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200657 IC50 >10000 nM Low DOI: 10.7270/Q27943GX 1