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BDBM50562958

E3L060646
Internal ID: BDB060646
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060646/BDB060646.sdf
Basic Properties
Compound ID
E3L060646
Internal ID
BDB060646
Molecular formula
C18H15ClN2O
Molecular weight
310.784000
Exact mass
310.087291
XLogP
4.1890
TPSA
44.1000
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 175000.00000000 nM
1 activity record(s) imported
InChIKey
XJPAFFIKAUYDIG-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)N2CCCC2c2ccc(Cl)cc2)cc1
Aliases
BDBM50562958 (preferred) 4-[2-(4-Chlorophenyl)pyrrolidine-1-carbonyl]benzonitrile (source_name) BDBM50562958 (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:BDBM50562958 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562958 Open - 10.1021/acs.jmedchem.0c01768 PMID: 33522809
PubChem CID45874401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)N2CCCC2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060646/BDB060646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060646/BDB060646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060646/BDB060646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060646/BDB060646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060646/BDB060646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50562958 Kd 175000 nM Low DOI: 10.1021/acs.jmedchem.0c01768
PMID: 33522809 		1