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BDBM656589

E3L033130
Internal ID: BDB033130
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033130/BDB033130.sdf
Basic Properties
Compound ID
E3L033130
Internal ID
BDB033130
Molecular formula
C30H43FN6O5S
Molecular weight
618.776000
Exact mass
618.299968
XLogP
3.2775
TPSA
117.2000
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
XCJFBDRDSXJTNG-RPWUZVMVSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(C)(=O)=O)CO3)CC2)C1)C(C)C
Aliases
BDBM656589 (preferred) N-ethyl-5-fluoro-N-isopropyl-2-((4-(7-(((2S,5R)-5-(methylsulfonamido)tetrahydro-2H-pyran-2-yl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)benzamide (source_name) BDBM656589 (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:BDBM656589 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656589 Open - 10.7270/Q2CV4P1W
PubChem CID166131394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(C)(=O)=O)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033130/BDB033130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033130/BDB033130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033130/BDB033130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033130/BDB033130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033130/BDB033130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656589 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1