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BDBM50616743

E3L063384
Internal ID: BDB063384
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063384/BDB063384.sdf
Basic Properties
Compound ID
E3L063384
Internal ID
BDB063384
Molecular formula
C20H21ClF3N3O5
Molecular weight
475.851000
Exact mass
475.112183
XLogP
1.5575
TPSA
119.8300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 990.00000000 nM
1 activity record(s) imported
InChIKey
SQBZRQOYHKHXQB-GOSISDBHSA-N
SMILES
C[C@@](O)(C(=O)N1CCC(O)(CCNC2=C(Cl)C(=O)c3ncccc3C2=O)CC1)C(F)(F)F
Aliases
BDBM50616743 (preferred) 7-chloro-6-[2-[4-hydroxy-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethylamino]quinoline-5,8-dione (source_name) BDBM50616743 (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:BDBM50616743 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616743 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172453970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@](O)(C(=O)N1CCC(O)(CCNC2=C(Cl)C(=O)c3ncccc3C2=O)CC1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063384/BDB063384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063384/BDB063384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063384/BDB063384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063384/BDB063384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063384/BDB063384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616743 IC50 990 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1