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BDBM50582889

E3L061432
Internal ID: BDB061432
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061432/BDB061432.sdf
Basic Properties
Compound ID
E3L061432
Internal ID
BDB061432
Molecular formula
C23H24F2N4O2
Molecular weight
426.467000
Exact mass
426.186732
XLogP
4.0638
TPSA
68.4400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
ZNRYMFGQJYWIRE-UHFFFAOYSA-N
SMILES
CC(=O)N(C)C1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
Aliases
BDBM50582889 (preferred) N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide (source_name) BDBM50582889 (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:BDBM50582889 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582889 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID146382357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)C1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061432/BDB061432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061432/BDB061432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061432/BDB061432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061432/BDB061432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061432/BDB061432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50582889 IC50 7 nM Very high DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1