< Back to small molecule database

US12453731, Example 37

E3L042396
Internal ID: BDB042396
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042396/BDB042396.sdf
Basic Properties
Compound ID
E3L042396
Internal ID
BDB042396
Molecular formula
C28H28ClN7O
Molecular weight
514.033000
Exact mass
513.204386
XLogP
5.1269
TPSA
99.4100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5550.00000000 nM
2 activity record(s) imported
InChIKey
CXUZNEDOZWNYTP-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2Nc2ncnc(Cl)c2N)CC1
Aliases
BDBM783457 (preferred) US12453731, Example 37 (source_name) BDBM783457 (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:BDBM783457 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:BDBM783457 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783457 Open - 10.7270/Q2P273XH
PubChem CID164769774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2Nc2ncnc(Cl)c2N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042396/BDB042396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042396/BDB042396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042396/BDB042396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042396/BDB042396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042396/BDB042396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783457 IC50 5550 nM Low DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783457 IC50 5550 nM Low DOI: 10.7270/Q2P273XH 1