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BDBM725769

E3L036163
Internal ID: BDB036163
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036163/BDB036163.sdf
Basic Properties
Compound ID
E3L036163
Internal ID
BDB036163
Molecular formula
C36H51FN6O4
Molecular weight
650.840000
Exact mass
650.395582
XLogP
5.5023
TPSA
111.9900
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
JDRVFCKYBYIWSH-RQDKSTKUSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C[C@H]3CC[C@@]4(CC3)CC(=O)[C@H](C(C)(C)O)C4)CC2)C1)C(C)C
Aliases
BDBM725769 (preferred) BDBM725769 (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:BDBM725769 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725769 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C[C@H]3CC[C@@]4(CC3)CC(=O)[C@H](C(C)(C)O)C4)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036163/BDB036163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036163/BDB036163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036163/BDB036163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036163/BDB036163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036163/BDB036163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725769 IC50 5.9 nM Very high DOI: 10.7270/Q2D79GZH 1