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BDBM50616736

E3L063377
Internal ID: BDB063377
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063377/BDB063377.sdf
Basic Properties
Compound ID
E3L063377
Internal ID
BDB063377
Molecular formula
C17H14ClF2N3O3
Molecular weight
381.766000
Exact mass
381.069175
XLogP
1.9471
TPSA
88.1600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
WAMZKBAOGFIKSS-UHFFFAOYSA-N
SMILES
CC(F)(F)C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2
Aliases
BDBM50616736 (preferred) N-[3-[(6-chloro-5,8-dioxoquinolin-7-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2,2-difluoropropanamide (source_name) BDBM50616736 (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:BDBM50616736 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616736 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172439258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(F)(F)C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063377/BDB063377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063377/BDB063377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063377/BDB063377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063377/BDB063377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063377/BDB063377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616736 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1