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BDBM50601695

E3L062419
Internal ID: BDB062419
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062419/BDB062419.sdf
Basic Properties
Compound ID
E3L062419
Internal ID
BDB062419
Molecular formula
C41H52ClFN8O4S
Molecular weight
807.437000
Exact mass
806.350479
XLogP
6.3817
TPSA
160.9300
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
56 / 6
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
VPTAKNRDGAVVAF-WQLQHLIKSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50601695 (preferred) BDBM50601695 (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:BDBM50601695 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601695 Open - 10.7270/Q2B85D61 PMID: 34283608
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062419/BDB062419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062419/BDB062419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062419/BDB062419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062419/BDB062419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062419/BDB062419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601695 IC50 17 nM High DOI: 10.7270/Q2B85D61
PMID: 34283608 		1