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BDBM617682

E3L030687
Internal ID: BDB030687
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030687/BDB030687.sdf
Basic Properties
Compound ID
E3L030687
Internal ID
BDB030687
Molecular formula
C29H36F3N9O3
Molecular weight
615.661000
Exact mass
615.289321
XLogP
2.4457
TPSA
120.7500
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LZYQIRCAYHBXRU-UHFFFAOYSA-N
SMILES
Cc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1
Aliases
BDBM617682 (preferred) 6-methyl-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (source_name) BDBM617682 (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:BDBM617682 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:BDBM617682 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617682 Open - 10.7270/Q2NS1018
PubChem CID168679412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030687/BDB030687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030687/BDB030687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030687/BDB030687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030687/BDB030687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030687/BDB030687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617682 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617682 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1