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US12453731, Example 39

E3L042398
Internal ID: BDB042398
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042398/BDB042398.sdf
Basic Properties
Compound ID
E3L042398
Internal ID
BDB042398
Molecular formula
C21H24ClN7
Molecular weight
409.925000
Exact mass
409.178171
XLogP
3.4568
TPSA
96.3300
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 675.00000000 nM
2 activity record(s) imported
InChIKey
KKRBTCSGFBKOAK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cccc(N)c3)cc2Nc2ncnc(Cl)c2N)CC1
Aliases
BDBM783459 (preferred) US12453731, Example 39 (source_name) BDBM783459 (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:BDBM783459 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:BDBM783459 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783459 Open - 10.7270/Q2P273XH
PubChem CID162391116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cccc(N)c3)cc2Nc2ncnc(Cl)c2N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042398/BDB042398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042398/BDB042398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042398/BDB042398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042398/BDB042398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042398/BDB042398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783459 IC50 675 nM Moderate DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783459 IC50 675 nM Moderate DOI: 10.7270/Q2P273XH 1