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BDBM50601694

E3L062418
Internal ID: BDB062418
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB062418/BDB062418.sdf
Basic Properties
Compound ID
E3L062418
Internal ID
BDB062418
Molecular formula
C25H22Cl2N4O2
Molecular weight
481.383000
Exact mass
480.111981
XLogP
4.8423
TPSA
68.9200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
UAGMSQLTELEUSP-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cc(Cn2ccn(C)c2=O)cc(C(=O)NCc2cc(Cl)cc(Cl)c2)c1
Aliases
BDBM50601694 (preferred) N-[(3,5-dichlorophenyl)methyl]-3-[(3-methyl-2-oxoimidazol-1-yl)methyl]-5-(2-methyl-3-pyridinyl)benzamide (source_name) BDBM50601694 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50601694 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601694 Open - 10.7270/Q2B85D61 PMID: 34283608
PubChem CID168283338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cc(Cn2ccn(C)c2=O)cc(C(=O)NCc2cc(Cl)cc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062418/BDB062418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062418/BDB062418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062418/BDB062418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062418/BDB062418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062418/BDB062418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50601694 IC50 20 nM High DOI: 10.7270/Q2B85D61
PMID: 34283608 		1