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US12453731, Example 2

E3L042380
Internal ID: BDB042380
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042380/BDB042380.sdf
Basic Properties
Compound ID
E3L042380
Internal ID
BDB042380
Molecular formula
C15H17ClN6O2
Molecular weight
348.794000
Exact mass
348.110151
XLogP
2.5336
TPSA
87.4300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 10300.00000000 nM
2 activity record(s) imported
InChIKey
CRJMNAKUDQZNQC-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc([N+](=O)[O-])cc2Nc2cc(Cl)ncn2)CC1
Aliases
BDBM783441 (preferred) US12453731, Example 2 (source_name) BDBM783441 (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:BDBM783441 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:BDBM783441 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783441 Open - 10.7270/Q2P273XH
PubChem CID141755812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc([N+](=O)[O-])cc2Nc2cc(Cl)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042380/BDB042380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042380/BDB042380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042380/BDB042380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042380/BDB042380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042380/BDB042380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM783441 IC50 10300 nM Low DOI: 10.7270/Q2P273XH 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM783441 IC50 10300 nM Low DOI: 10.7270/Q2P273XH 1