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US10815241, Example 4

E3L019797
Internal ID: BDB019797
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB019797/BDB019797.sdf
Basic Properties
Compound ID
E3L019797
Internal ID
BDB019797
Molecular formula
C36H49FN6O3
Molecular weight
632.825000
Exact mass
632.385018
XLogP
5.6526
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
46 / 8
Activity summary
IC50 unknown 7.10000000 nM
1 activity record(s) imported
InChIKey
SKALBDQRURDSRO-RSKUZXBTSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@H]4CC3CC3)CC2)C1)C(C)C
Aliases
BDBM470579 (preferred) US10815241, Example 4 (source_name) BDBM470579 (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:BDBM470579 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM470579 Open - 10.7270/Q2X63R5J
PubChem CID146565027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@H]4CC3CC3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019797/BDB019797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019797/BDB019797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019797/BDB019797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019797/BDB019797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019797/BDB019797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM470579 IC50 7.1 nM Very high DOI: 10.7270/Q2X63R5J 1