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US12453731, Example 73

E3L042431
Internal ID: BDB042431
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042431/BDB042431.sdf
Basic Properties
Compound ID
E3L042431
Internal ID
BDB042431
Molecular formula
C24H27ClN6O2
Molecular weight
466.973000
Exact mass
466.188402
XLogP
3.9696
TPSA
96.6100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
NKYSPBKTVBYALX-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(-c2cc(Nc3ncnc(Cl)c3N)c(N3CCN(C)CC3)cc2C)cc1
Aliases
BDBM783493 (preferred) US12453731, Example 73 (source_name) BDBM783493 (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:BDBM783493 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:BDBM783493 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783493 Open - 10.7270/Q2P273XH
PubChem CID141755770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(-c2cc(Nc3ncnc(Cl)c3N)c(N3CCN(C)CC3)cc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042431/BDB042431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042431/BDB042431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042431/BDB042431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042431/BDB042431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042431/BDB042431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783493 IC50 316 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783493 IC50 316 nM Moderate DOI: 10.7270/Q2P273XH 1