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BDBM617699

E3L030704
Internal ID: BDB030704
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030704/BDB030704.sdf
Basic Properties
Compound ID
E3L030704
Internal ID
BDB030704
Molecular formula
C29H37F3N10O4
Molecular weight
646.675000
Exact mass
646.295134
XLogP
1.9310
TPSA
142.8700
HBA / HBD
11 / 2
Rotatable bonds
11
Heavy atoms / rings
46 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HJOFYJDNBQVECK-UHFFFAOYSA-N
SMILES
CCOc1ncc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c(C(F)(F)F)n1
Aliases
BDBM617699 (preferred) 2-ethoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (source_name) BDBM617699 (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:BDBM617699 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM617699 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617699 Open - 10.7270/Q2NS1018
PubChem CID168679429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ncc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030704/BDB030704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030704/BDB030704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030704/BDB030704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030704/BDB030704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030704/BDB030704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617699 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617699 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1