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BDBM617715

E3L030720
Internal ID: BDB030720
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030720/BDB030720.sdf
Basic Properties
Compound ID
E3L030720
Internal ID
BDB030720
Molecular formula
C30H34F6N8O3
Molecular weight
668.643000
Exact mass
668.265806
XLogP
3.7611
TPSA
107.8600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 3515.00000000 nM
2 activity record(s) imported
InChIKey
MZOAJKHOUVBKAE-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM617715 (preferred) 1-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (source_name) BDBM617715 (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:BDBM617715 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:BDBM617715 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617715 Open - 10.7270/Q2NS1018
PubChem CID168679445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030720/BDB030720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030720/BDB030720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030720/BDB030720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030720/BDB030720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030720/BDB030720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617715 IC50 3515 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617715 IC50 3515 nM Low DOI: 10.7270/Q2NS1018 1