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US10815241, Example 7

E3L019800
Internal ID: BDB019800
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB019800/BDB019800.sdf
Basic Properties
Compound ID
E3L019800
Internal ID
BDB019800
Molecular formula
C31H39FN6O3
Molecular weight
562.690000
Exact mass
562.306767
XLogP
4.0123
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 3.00000000 nM
1 activity record(s) imported
InChIKey
PCKBGGHSHIIDPV-OBTVHEKISA-N
SMILES
C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CC3(C1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2
Aliases
BDBM470582 (preferred) US10815241, Example 7 (source_name) BDBM470582 (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:BDBM470582 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM470582 Open - 10.7270/Q2X63R5J
PubChem CID146565064 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]1[C@@H](C(=O)N1CC3(C1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019800/BDB019800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019800/BDB019800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019800/BDB019800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019800/BDB019800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019800/BDB019800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM470582 IC50 <3 nM Very high DOI: 10.7270/Q2X63R5J 1