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BDBM378802

E3L016777
Internal ID: BDB016777
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB016777/BDB016777.sdf
Basic Properties
Compound ID
E3L016777
Internal ID
BDB016777
Molecular formula
C20H22ClN7O
Molecular weight
411.897000
Exact mass
411.157436
XLogP
2.1254
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MOWCUCXGYVJUHU-UHFFFAOYSA-N
SMILES
O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
Aliases
BDBM378802 (preferred) N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide (source_name) BDBM378802 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM378802 medium
; target=Histone-lysine N-methyltransferase NSD2
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM378802 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM378802 Open - 10.7270/Q22B93SN PMID: 29856759
PubChem CID118946416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016777/BDB016777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016777/BDB016777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016777/BDB016777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016777/BDB016777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016777/BDB016777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM378802 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM378802 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1