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BDBM617710

E3L030715
Internal ID: BDB030715
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030715/BDB030715.sdf
Basic Properties
Compound ID
E3L030715
Internal ID
BDB030715
Molecular formula
C36H43F3N10O4
Molecular weight
736.800000
Exact mass
736.342085
XLogP
3.7580
TPSA
142.0100
HBA / HBD
11 / 3
Rotatable bonds
13
Heavy atoms / rings
53 / 6
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
GVZWQZDEZDHSRY-UHFFFAOYSA-N
SMILES
COc1ccc(CNc2ccc(C(=O)Nc3cc(-n4cc(C(=O)NCCCN5CCOCC5)nn4)ccc3N3CCN(C)CC3)c(C(F)(F)F)n2)cc1
Aliases
BDBM617710 (preferred) BDBM617710 (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:BDBM617710 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:BDBM617710 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617710 Open - 10.7270/Q2NS1018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNc2ccc(C(=O)Nc3cc(-n4cc(C(=O)NCCCN5CCOCC5)nn4)ccc3N3CCN(C)CC3)c(C(F)(F)F)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030715/BDB030715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030715/BDB030715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030715/BDB030715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030715/BDB030715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030715/BDB030715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617710 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617710 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1