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US11420970, Example 55

E3L027237
Internal ID: BDB027237
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027237/BDB027237.sdf
Basic Properties
Compound ID
E3L027237
Internal ID
BDB027237
Molecular formula
C29H29F2N9
Molecular weight
541.610000
Exact mass
541.251398
XLogP
4.0408
TPSA
124.6600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
XFEARXFCEJNXRF-LJAQVGFWSA-N
SMILES
Cc1cccc(C[C@@]2(N)CCCN(c3cnc(-c4ccc(F)c(F)c4)cc3Cn3cnc4c(N)ncnc43)C2)n1
Aliases
BDBM567854 (preferred) US11420970, Example 55 (source_name) BDBM567854 (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:BDBM567854 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567854 Open - 10.7270/Q27084N0
PubChem CID156073240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C[C@@]2(N)CCCN(c3cnc(-c4ccc(F)c(F)c4)cc3Cn3cnc4c(N)ncnc43)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027237/BDB027237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027237/BDB027237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027237/BDB027237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027237/BDB027237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027237/BDB027237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567854 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1