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US11174250, Example 48

E3L022532
Internal ID: BDB022532
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022532/BDB022532.sdf
Basic Properties
Compound ID
E3L022532
Internal ID
BDB022532
Molecular formula
C29H31F3N4O3
Molecular weight
540.586000
Exact mass
540.234826
XLogP
4.3128
TPSA
68.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 93.00000000 nM
4 activity record(s) imported
InChIKey
LDZZELJKEFFULJ-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cc(O)cc(F)c2F)CC1
Aliases
BDBM525630 (preferred) US11174250, Example 48 (source_name) BDBM525630 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525630 medium
; target=WD repeat-containing protein 5; Histone-lysine N-methyltransferase 2A
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525630 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525630 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525630 Open - 10.7270/Q2C53Q0K
PubChem CID137376704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cc(O)cc(F)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022532/BDB022532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022532/BDB022532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022532/BDB022532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022532/BDB022532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022532/BDB022532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525630 IC50 21300 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525630 IC50 21300 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525630 IC50 21300 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525630 Kd 93 nM High DOI: 10.7270/Q2C53Q0K 1