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US11174250, Example 36

E3L022520
Internal ID: BDB022520
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022520/BDB022520.sdf
Basic Properties
Compound ID
E3L022520
Internal ID
BDB022520
Molecular formula
C30H34F2N4O2
Molecular weight
520.624000
Exact mass
520.264983
XLogP
4.7765
TPSA
48.0500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 4.00000000 nM
4 activity record(s) imported
InChIKey
KQIMORZBKVLGNE-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cc(-c3cc(CN4CCOCC4)ccc3F)ccc2N2CCN(C)CC2)ccc1F
Aliases
BDBM525618 (preferred) US11174250, Example 36 (source_name) BDBM525618 (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:BDBM525618 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:BDBM525618 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525618 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525618 Open - 10.7270/Q2C53Q0K
PubChem CID137376652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cc(-c3cc(CN4CCOCC4)ccc3F)ccc2N2CCN(C)CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022520/BDB022520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022520/BDB022520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022520/BDB022520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022520/BDB022520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022520/BDB022520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525618 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525618 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525618 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525618 Kd 4 nM Very high DOI: 10.7270/Q2C53Q0K 1