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H-D-Cys-Pro-Asn-Gln-Trp-Lys-Ser-Tyr-Cys-OH

E3L063506
Internal ID: BDB063506
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063506/BDB063506.sdf
Basic Properties
Compound ID
E3L063506
Internal ID
BDB063506
Molecular formula
C49H69N13O14S2
Molecular weight
1128.302000
Exact mass
1127.452836
XLogP
-4.4230
TPSA
455.7800
HBA / HBD
17 / 17
Rotatable bonds
32
Heavy atoms / rings
78 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FPTXXNDEEQKCCT-UHGYHLOUSA-N
SMILES
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
Aliases
BDBM50619320 (preferred) H-D-Cys-Pro-Asn-Gln-Trp-Lys-Ser-Tyr-Cys-OH (source_name) BDBM50619320 (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:BDBM50619320 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619320 Open - 10.1039/d3md00288h PMID: 37859722
PubChem CID172439408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063506/BDB063506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063506/BDB063506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063506/BDB063506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063506/BDB063506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063506/BDB063506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50619320 IC50 >100000 nM Low DOI: 10.1039/d3md00288h
PMID: 37859722 		1