< Back to small molecule database

US11420970, Example 136

E3L027317
Internal ID: BDB027317
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027317/BDB027317.sdf
Basic Properties
Compound ID
E3L027317
Internal ID
BDB027317
Molecular formula
C27H30F2N10O
Molecular weight
548.602000
Exact mass
548.257212
XLogP
2.6376
TPSA
149.8200
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
PDCOVVJXESGGGC-WNCULLNHSA-N
SMILES
Cc1cc2c(cnn2C)cc1-c1cc(Cn2cnc3c(N)ncnc32)c(N2CCC[C@](N)([C@@H](O)C(F)F)C2)cn1
Aliases
BDBM567935 (preferred) US11420970, Example 136 (source_name) BDBM567935 (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:BDBM567935 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567935 Open - 10.7270/Q27084N0
PubChem CID156073438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cnn2C)cc1-c1cc(Cn2cnc3c(N)ncnc32)c(N2CCC[C@](N)([C@@H](O)C(F)F)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027317/BDB027317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027317/BDB027317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027317/BDB027317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027317/BDB027317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027317/BDB027317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567935 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1