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BDBM787808

E3L043004
Internal ID: BDB043004
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB043004/BDB043004.sdf
Basic Properties
Compound ID
E3L043004
Internal ID
BDB043004
Molecular formula
C32H52FN7O3
Molecular weight
603.796710
Exact mass
603.418276
XLogP
4.0776
TPSA
84.9100
HBA / HBD
9 / 2
Rotatable bonds
17
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
KYEUOICMTWUEDN-SNTPHQNISA-N
SMILES
COCCCNCCC[C@H](C(C)C)N1CC2(CCN(C3=CN(Oc4ccc(F)cc4C(=O)N(C[13CH3])CC[13CH3])NC=N3)C2)C1
Aliases
BDBM787808 (preferred) BDBM787808 (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:BDBM787808 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787808 Open - 10.7270/Q2V98DVP
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCNCCC[C@H](C(C)C)N1CC2(CCN(C3=CN(Oc4ccc(F)cc4C(=O)N(C[13CH3])CC[13CH3])NC=N3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043004/BDB043004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043004/BDB043004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043004/BDB043004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043004/BDB043004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043004/BDB043004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787808 IC50 18 nM High DOI: 10.7270/Q2V98DVP 1