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US10815241, Example 8

E3L019801
Internal ID: BDB019801
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB019801/BDB019801.sdf
Basic Properties
Compound ID
E3L019801
Internal ID
BDB019801
Molecular formula
C33H43FN6O3
Molecular weight
590.744000
Exact mass
590.338067
XLogP
4.7925
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 7.90000000 nM
1 activity record(s) imported
InChIKey
IOZUAULLLIHQBP-IXLXJOPFSA-N
SMILES
C=C1C[C@H]2CC[C@@H]1N[C@@H]2C(=O)N1CCC2(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C2
Aliases
BDBM470583 (preferred) US10815241, Example 8 (source_name) BDBM470583 (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:BDBM470583 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM470583 Open - 10.7270/Q2X63R5J
PubChem CID146565103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C[C@H]2CC[C@@H]1N[C@@H]2C(=O)N1CCC2(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019801/BDB019801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019801/BDB019801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019801/BDB019801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019801/BDB019801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019801/BDB019801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM470583 IC50 7.9 nM Very high DOI: 10.7270/Q2X63R5J 1