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BDBM378654

E3L016776
Internal ID: BDB016776
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB016776/BDB016776.sdf
Basic Properties
Compound ID
E3L016776
Internal ID
BDB016776
Molecular formula
C20H23N7O
Molecular weight
377.452000
Exact mass
377.196408
XLogP
1.4720
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SGVKMHGESLELKH-UHFFFAOYSA-N
SMILES
O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
Aliases
BDBM378654 (preferred) 1-Cyclopropyl-N-[1-[[1-(phenylmethyl)-1H-pyrazol-4-yl]methyl]-3-azetidinyl]-1H-1,2,3-triazole-4-carboxamide (source_name) BDBM378654 (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:BDBM378654 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:BDBM378654 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM378654 Open - 10.7270/Q22B93SN PMID: 29856759
PubChem CID132220034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016776/BDB016776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016776/BDB016776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016776/BDB016776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016776/BDB016776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016776/BDB016776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM378654 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM378654 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1