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US11420970, Example 32

E3L027217
Internal ID: BDB027217
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB027217/BDB027217.sdf
Basic Properties
Compound ID
E3L027217
Internal ID
BDB027217
Molecular formula
C28H33FN8O2
Molecular weight
532.624000
Exact mass
532.271051
XLogP
3.5333
TPSA
130.2300
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
WLGCCCLQJAMXCP-MUUNZHRXSA-N
SMILES
COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(COC4CCC4)C3)cn2)cc1F
Aliases
BDBM567831 (preferred) US11420970, Example 32 (source_name) BDBM567831 (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:BDBM567831 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:BDBM567831 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM567831 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567831 Open - 10.7270/Q27084N0; 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID156073361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(COC4CCC4)C3)cn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027217/BDB027217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027217/BDB027217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027217/BDB027217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027217/BDB027217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027217/BDB027217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567831 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM567831 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM567831 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1