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BDBM787662

E3L042881
Internal ID: BDB042881
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042881/BDB042881.sdf
Basic Properties
Compound ID
E3L042881
Internal ID
BDB042881
Molecular formula
C33H52FN7O3
Molecular weight
613.823000
Exact mass
613.411567
XLogP
4.9587
TPSA
87.1600
HBA / HBD
9 / 0
Rotatable bonds
16
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
LFZJMJCTPHKKDW-MUUNZHRXSA-N
SMILES
CCN(CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1)CCOC
Aliases
BDBM787662 (preferred) N-ethyl-2-[[5-[2-[(3R)-6-[ethyl(2-methoxyethyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787662 (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:BDBM787662 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787662 Open - 10.7270/Q2V98DVP
PubChem CID156498113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1)CCOC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042881/BDB042881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042881/BDB042881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042881/BDB042881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042881/BDB042881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042881/BDB042881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787662 IC50 380 nM Moderate DOI: 10.7270/Q2V98DVP 1