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BDBM50616734

E3L063375
Internal ID: BDB063375
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063375/BDB063375.sdf
Basic Properties
Compound ID
E3L063375
Internal ID
BDB063375
Molecular formula
C18H14ClF2N3O3
Molecular weight
393.777000
Exact mass
393.069175
XLogP
1.9471
TPSA
88.1600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 6
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
UJKOPNAULYODRU-UHFFFAOYSA-N
SMILES
O=C1C(Cl)=C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)C(=O)c2ncccc21
Aliases
BDBM50616734 (preferred) N-[3-[(6-chloro-5,8-dioxoquinolin-7-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2,2-difluorocyclopropane-1-carboxamide (source_name) BDBM50616734 (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:BDBM50616734 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616734 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172467432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Cl)=C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)C(=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063375/BDB063375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063375/BDB063375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063375/BDB063375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063375/BDB063375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063375/BDB063375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616734 IC50 410 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1