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US11420970, Example 12

E3L027197
Internal ID: BDB027197
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027197/BDB027197.sdf
Basic Properties
Compound ID
E3L027197
Internal ID
BDB027197
Molecular formula
C22H22ClFN8
Molecular weight
452.925000
Exact mass
452.163999
XLogP
3.0477
TPSA
111.7700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
HHSSRPXFWNXMIH-SJORKVTESA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2cccc(Cl)c2)ncc1N1CC[C@@H](F)[C@@H](N)C1
Aliases
BDBM567811 (preferred) US11420970, Example 12 (source_name) BDBM567811 (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:BDBM567811 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567811 Open - 10.7270/Q27084N0
PubChem CID156073288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2cccc(Cl)c2)ncc1N1CC[C@@H](F)[C@@H](N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027197/BDB027197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027197/BDB027197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027197/BDB027197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027197/BDB027197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027197/BDB027197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567811 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1