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isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)

E3L062415
Internal ID: BDB062415
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062415/BDB062415.sdf
Basic Properties
Compound ID
E3L062415
Internal ID
BDB062415
Molecular formula
C28H44N8O5
Molecular weight
572.711000
Exact mass
572.343467
XLogP
-0.0723
TPSA
207.4000
HBA / HBD
6 / 8
Rotatable bonds
8
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
PYARBFPEJRKODC-LNRXMEIDSA-N
SMILES
CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
Aliases
BDBM50601691 (preferred) isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1) (source_name) BDBM50601691 (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:BDBM50601691 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601691 Open - 10.7270/Q2B85D61 PMID: 34283608
PubChem CID137630583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062415/BDB062415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062415/BDB062415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062415/BDB062415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062415/BDB062415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062415/BDB062415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601691 IC50 0.9 nM Very high DOI: 10.7270/Q2B85D61
PMID: 34283608 		1