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BDBM656602

E3L033142
Internal ID: BDB033142
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033142/BDB033142.sdf
Basic Properties
Compound ID
E3L033142
Internal ID
BDB033142
Molecular formula
C32H47FN6O5S
Molecular weight
646.830000
Exact mass
646.331268
XLogP
4.0561
TPSA
117.2000
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
PKJNZXTYPPOOHY-FTJBHMTQSA-N
SMILES
CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)OC1
Aliases
BDBM656602 (preferred) 2-((4-(7-(((2S,5R)-5-(ethylsulfonamido)tetrahydro-2H-pyran-2-yl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)-5-fluoro-N,N-diisopropylbenzamide (source_name) BDBM656602 (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:BDBM656602 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656602 Open - 10.7270/Q2CV4P1W
PubChem CID166131366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033142/BDB033142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033142/BDB033142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033142/BDB033142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033142/BDB033142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033142/BDB033142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656602 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1