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BDBM787656

E3L042877
Internal ID: BDB042877
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042877/BDB042877.sdf
Basic Properties
Compound ID
E3L042877
Internal ID
BDB042877
Molecular formula
C30H37FN8O2
Molecular weight
560.678000
Exact mass
560.302351
XLogP
4.2003
TPSA
109.2600
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
WBULQNFTJPOIQV-XMMPIXPASA-N
SMILES
CNC(=O)CC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
Aliases
BDBM787656 (preferred) (*R)-4-(6-(6-(2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy)-1,2,4-triazin-5-yl)-2,6-diazaspiro[3.4]octan-2-yl)-N,5-dimethylhexanamide (source_name) BDBM787656 (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:BDBM787656 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787656 Open - 10.7270/Q2V98DVP
PubChem CID156531793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042877/BDB042877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042877/BDB042877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042877/BDB042877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042877/BDB042877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042877/BDB042877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787656 IC50 >2500 nM Low DOI: 10.7270/Q2V98DVP 1