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isobutyryl-Ac4c-Arg-Ac5c-NHbenzhydryl

E3L008204
Internal ID: BDB008204
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008204/BDB008204.sdf
Basic Properties
Compound ID
E3L008204
Internal ID
BDB008204
Molecular formula
C34H47N7O4
Molecular weight
617.795000
Exact mass
617.368953
XLogP
2.7642
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
AHQYIQDWQARLQG-SANMLTNESA-N
SMILES
CC(C)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2(C(=O)NC(c3ccccc3)c3ccccc3)CCCC2)CCC1
Aliases
BDBM200713 (preferred) isobutyryl-Ac4c-Arg-Ac5c-NHbenzhydryl (source_name) BDBM200713 (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:BDBM200713 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200713 Open - 10.7270/Q27943GX
PubChem CID54766310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2(C(=O)NC(c3ccccc3)c3ccccc3)CCCC2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008204/BDB008204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008204/BDB008204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008204/BDB008204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008204/BDB008204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008204/BDB008204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200713 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1