< Back to small molecule database

BDBM617679

E3L030684
Internal ID: BDB030684
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030684/BDB030684.sdf
Basic Properties
Compound ID
E3L030684
Internal ID
BDB030684
Molecular formula
C30H37F4N9O4
Molecular weight
663.677000
Exact mass
663.290464
XLogP
2.3467
TPSA
140.7200
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 7.23000000 nM
2 activity record(s) imported
InChIKey
VQXVLRISVKHZQM-KDURUIRLSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM617679 (preferred) BDBM617679 (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:BDBM617679 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:BDBM617679 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617679 Open - 10.7270/Q2NS1018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030684/BDB030684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030684/BDB030684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030684/BDB030684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030684/BDB030684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030684/BDB030684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617679 IC50 7.23 nM Very high DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617679 IC50 7.23 nM Very high DOI: 10.7270/Q2NS1018 1