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BDBM656847

E3L033367
Internal ID: BDB033367
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033367/BDB033367.sdf
Basic Properties
Compound ID
E3L033367
Internal ID
BDB033367
Molecular formula
C33H46F2N6O5S
Molecular weight
676.831000
Exact mass
676.321846
XLogP
4.1482
TPSA
117.2000
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
47 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
BHZLRTYTXACNBG-AOZSFPQVSA-N
SMILES
CCS(=O)(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)N(C(C)C)C2CC(F)C2)C3)OC1
Aliases
BDBM656847 (preferred) BDBM656847 (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:BDBM656847 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656847 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)C2CC(F)C2)C3)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033367/BDB033367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033367/BDB033367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033367/BDB033367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033367/BDB033367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033367/BDB033367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656847 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1