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BDBM50582901

E3L061434
Internal ID: BDB061434
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061434/BDB061434.sdf
Basic Properties
Compound ID
E3L061434
Internal ID
BDB061434
Molecular formula
C20H20FN3O
Molecular weight
337.398000
Exact mass
337.159040
XLogP
4.1999
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
IYOJRUQOOVAGRU-UHFFFAOYSA-N
SMILES
Cc1cccnc1C(NC(=O)c1cc2c(F)ccc(C)c2[nH]1)C1CC1
Aliases
BDBM50582901 (preferred) N-[cyclopropyl-(3-methyl-2-pyridinyl)methyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide (source_name) BDBM50582901 (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:BDBM50582901 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582901 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID166633482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccnc1C(NC(=O)c1cc2c(F)ccc(C)c2[nH]1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061434/BDB061434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061434/BDB061434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061434/BDB061434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061434/BDB061434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061434/BDB061434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50582901 IC50 600 nM Moderate DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1