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BDBM50582894

E3L061433
Internal ID: BDB061433
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061433/BDB061433.sdf
Basic Properties
Compound ID
E3L061433
Internal ID
BDB061433
Molecular formula
C23H27FN4O
Molecular weight
394.494000
Exact mass
394.216890
XLogP
4.3981
TPSA
51.3700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
GBIAQCRLFDZGOQ-UHFFFAOYSA-N
SMILES
Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12
Aliases
BDBM50582894 (preferred) N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide (source_name) BDBM50582894 (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:BDBM50582894 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582894 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID156599544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061433/BDB061433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061433/BDB061433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061433/BDB061433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061433/BDB061433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061433/BDB061433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50582894 IC50 10 nM Very high DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1