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BDBM50594284

E3L062130
Internal ID: BDB062130
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062130/BDB062130.sdf
Basic Properties
Compound ID
E3L062130
Internal ID
BDB062130
Molecular formula
C23H21N5
Molecular weight
367.456000
Exact mass
367.179696
XLogP
4.2495
TPSA
80.5200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1580.00000000 nM
1 activity record(s) imported
InChIKey
PKNAWOSDGDUQEP-UHFFFAOYSA-N
SMILES
Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ncccc12
Aliases
BDBM50594284 (preferred) 5-[5-[4-(Aminomethyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]quinoline-8-carbonitrile (source_name) BDBM50594284 (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:BDBM50594284 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594284 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168274692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062130/BDB062130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062130/BDB062130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062130/BDB062130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062130/BDB062130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062130/BDB062130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594284 IC50 1580 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1