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BDBM617723

E3L030728
Internal ID: BDB030728
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030728/BDB030728.sdf
Basic Properties
Compound ID
E3L030728
Internal ID
BDB030728
Molecular formula
C32H40F4N8O4
Molecular weight
676.716000
Exact mass
676.310865
XLogP
4.2951
TPSA
117.9500
HBA / HBD
10 / 1
Rotatable bonds
11
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 2822.00000000 nM
2 activity record(s) imported
InChIKey
RBHZXDGAPNPFCH-OYRHEFFESA-N
SMILES
COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)CCCCN4CCOCC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
Aliases
BDBM617723 (preferred) N-[4-fluoro-5-[4-(5-morpholin-4-ylpentanoyl)triazol-1-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (source_name) BDBM617723 (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:BDBM617723 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:BDBM617723 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617723 Open - 10.7270/Q2NS1018
PubChem CID168679453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)CCCCN4CCOCC4)nn3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030728/BDB030728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030728/BDB030728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030728/BDB030728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030728/BDB030728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030728/BDB030728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617723 IC50 2822 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617723 IC50 2822 nM Low DOI: 10.7270/Q2NS1018 1