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BDBM725737

E3L036131
Internal ID: BDB036131
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036131/BDB036131.sdf
Basic Properties
Compound ID
E3L036131
Internal ID
BDB036131
Molecular formula
C36H50FN5O3
Molecular weight
619.826000
Exact mass
619.389769
XLogP
6.7448
TPSA
78.8700
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
DEYUBWMMCSUVCU-CVVAWBJWSA-N
SMILES
CC1C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O
Aliases
BDBM725737 (preferred) BDBM725737 (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:BDBM725737 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725737 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036131/BDB036131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036131/BDB036131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036131/BDB036131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036131/BDB036131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036131/BDB036131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725737 IC50 24 nM High DOI: 10.7270/Q2D79GZH 1