< Back to small molecule database

BDBM617700

E3L030705
Internal ID: BDB030705
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030705/BDB030705.sdf
Basic Properties
Compound ID
E3L030705
Internal ID
BDB030705
Molecular formula
C28H38N10O4S
Molecular weight
610.745000
Exact mass
610.279821
XLogP
1.2440
TPSA
142.8700
HBA / HBD
12 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
KMYYAPRIUKASCX-UHFFFAOYSA-N
SMILES
COc1nc(SC)ncc1C(=O)Nc1cc(-n2cc(C(=O)NCCCN3CCOCC3)nn2)ccc1N1CCN(C)CC1
Aliases
BDBM617700 (preferred) 4-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfanylpyrimidine-5-carboxamide (source_name) BDBM617700 (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:BDBM617700 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:BDBM617700 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617700 Open - 10.7270/Q2NS1018
PubChem CID168679430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(SC)ncc1C(=O)Nc1cc(-n2cc(C(=O)NCCCN3CCOCC3)nn2)ccc1N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030705/BDB030705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030705/BDB030705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030705/BDB030705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030705/BDB030705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030705/BDB030705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617700 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617700 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1