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BDBM50616735

E3L063376
Internal ID: BDB063376
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063376/BDB063376.sdf
Basic Properties
Compound ID
E3L063376
Internal ID
BDB063376
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 1460.00000000 nM
1 activity record(s) imported
InChIKey
GIQIFTBQCOEECI-UHFFFAOYSA-N
SMILES
O=C1C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)=C(Cl)C(=O)c2ncccc21
Aliases
BDBM50616735 (preferred) N-[3-[(7-chloro-5,8-dioxoquinolin-6-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2,2-difluorocyclopropane-1-carboxamide (source_name) BDBM50616735 (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:BDBM50616735 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616735 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172450121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(NC23CC(NC(=O)C4CC4(F)F)(C2)C3)=C(Cl)C(=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063376/BDB063376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063376/BDB063376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063376/BDB063376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063376/BDB063376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063376/BDB063376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616735 IC50 1460 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1