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BDBM50594305

E3L062151
Internal ID: BDB062151
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062151/BDB062151.sdf
Basic Properties
Compound ID
E3L062151
Internal ID
BDB062151
Molecular formula
C33H37N5O2
Molecular weight
535.692000
Exact mass
535.294725
XLogP
6.4485
TPSA
74.3900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 8070.00000000 nM
1 activity record(s) imported
InChIKey
PCDYNIONTJOMGL-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
Aliases
BDBM50594305 (preferred) Tert-butyl 4-[[4-[5-(4-cyanonaphthalen-1-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methyl]piperazine-1-carboxylate (source_name) BDBM50594305 (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:BDBM50594305 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594305 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168279739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062151/BDB062151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062151/BDB062151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062151/BDB062151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062151/BDB062151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062151/BDB062151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594305 IC50 8070 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1