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Ac-Ac4c-Arg-Abu-NHbenzhydryl

E3L008191
Internal ID: BDB008191
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008191/BDB008191.sdf
Basic Properties
Compound ID
E3L008191
Internal ID
BDB008191
Molecular formula
C30H41N7O4
Molecular weight
563.703000
Exact mass
563.322003
XLogP
1.5939
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
14
Heavy atoms / rings
41 / 3
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
ALZDYXLHGZAGGZ-ZEQRLZLVSA-N
SMILES
CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(C)=O)CCC1)C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM200700 (preferred) Ac-Ac4c-Arg-Abu-NHbenzhydryl (source_name) BDBM200700 (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:BDBM200700 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200700 Open - 10.7270/Q27943GX
PubChem CID58566245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(C)=O)CCC1)C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008191/BDB008191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008191/BDB008191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008191/BDB008191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008191/BDB008191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008191/BDB008191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200700 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1