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BDBM656860

E3L033380
Internal ID: BDB033380
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033380/BDB033380.sdf
Basic Properties
Compound ID
E3L033380
Internal ID
BDB033380
Molecular formula
C33H47FN6O6S
Molecular weight
674.840000
Exact mass
674.326182
XLogP
3.1710
TPSA
137.4300
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
47 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
CNZIDJJOIFPSRQ-KNZVSNRJSA-N
SMILES
CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)[C@H]2CC[C@@H]2O)C3)OC1
Aliases
BDBM656860 (preferred) BDBM656860 (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:BDBM656860 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656860 Open - 10.7270/Q2CV4P1W
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@H]2CC[C@@H]2O)C3)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033380/BDB033380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033380/BDB033380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033380/BDB033380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033380/BDB033380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033380/BDB033380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656860 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1