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BDBM787620

E3L042844
Internal ID: BDB042844
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042844/BDB042844.sdf
Basic Properties
Compound ID
E3L042844
Internal ID
BDB042844
Molecular formula
C30H44FN7O4
Molecular weight
585.725000
Exact mass
585.343881
XLogP
4.3464
TPSA
113.0200
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
RLQXKPFVEAVNPX-XMMPIXPASA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC)C(C)C)C2)C(C)C
Aliases
BDBM787620 (preferred) methyl (R)-(4-(6-(6-(2-(ethyl(isopropyl)carbamoyl)-4-fluorophenoxy)-1,2,4-triazin-5-yl)-2,6-diazaspiro[3.4]octan-2-yl)-5-methylhexyl)carbamate (source_name) BDBM787620 (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:BDBM787620 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787620 Open - 10.7270/Q2V98DVP
PubChem CID156531771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042844/BDB042844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042844/BDB042844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042844/BDB042844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042844/BDB042844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042844/BDB042844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787620 IC50 410 nM Moderate DOI: 10.7270/Q2V98DVP 1