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BDBM787654

E3L042875
Internal ID: BDB042875
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042875/BDB042875.sdf
Basic Properties
Compound ID
E3L042875
Internal ID
BDB042875
Molecular formula
C29H35FN8O2
Molecular weight
546.651000
Exact mass
546.286701
XLogP
3.9396
TPSA
123.2500
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
40 / 6
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
ONCIPTNPPSWVQS-QHCPKHFHSA-N
SMILES
CC(C)[C@H](CCC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
Aliases
BDBM787654 (preferred) (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide (source_name) BDBM787654 (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:BDBM787654 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787654 Open - 10.7270/Q2V98DVP
PubChem CID156531790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](CCC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042875/BDB042875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042875/BDB042875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042875/BDB042875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042875/BDB042875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042875/BDB042875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787654 IC50 >2500 nM Low DOI: 10.7270/Q2V98DVP 1