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US12453731, Example 46

E3L042405
Internal ID: BDB042405
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042405/BDB042405.sdf
Basic Properties
Compound ID
E3L042405
Internal ID
BDB042405
Molecular formula
C19H22ClN9O2
Molecular weight
443.899000
Exact mass
443.158499
XLogP
1.5749
TPSA
127.3200
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 865.00000000 nM
2 activity record(s) imported
InChIKey
VVSHXMHKOZDWCQ-UHFFFAOYSA-N
SMILES
COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2)nn1
Aliases
BDBM783466 (preferred) US12453731, Example 46 (source_name) BDBM783466 (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:BDBM783466 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:BDBM783466 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783466 Open - 10.7270/Q2P273XH
PubChem CID141755797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042405/BDB042405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042405/BDB042405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042405/BDB042405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042405/BDB042405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042405/BDB042405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783466 IC50 865 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783466 IC50 865 nM Moderate DOI: 10.7270/Q2P273XH 1