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US12453731, Example 58

E3L042417
Internal ID: BDB042417
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042417/BDB042417.sdf
Basic Properties
Compound ID
E3L042417
Internal ID
BDB042417
Molecular formula
C28H34ClFN8O
Molecular weight
553.086000
Exact mass
552.252814
XLogP
3.7914
TPSA
93.8600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 112.00000000 nM
2 activity record(s) imported
InChIKey
IXJXASUJKWAVCI-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(Nc4ncnc(Cl)c4N)c3F)cc2)CC1
Aliases
BDBM783478 (preferred) US12453731, Example 58 (source_name) BDBM783478 (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:BDBM783478 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM783478 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783478 Open - 10.7270/Q2P273XH
PubChem CID164769803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(Nc4ncnc(Cl)c4N)c3F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042417/BDB042417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042417/BDB042417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042417/BDB042417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042417/BDB042417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042417/BDB042417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783478 IC50 112 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783478 IC50 112 nM Moderate DOI: 10.7270/Q2P273XH 1