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7-Methyl-N-phenyl-1H-indole-2-carboxamide

E3L065048
Internal ID: BDB065048
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065048/BDB065048.sdf
Basic Properties
Compound ID
E3L065048
Internal ID
BDB065048
Molecular formula
C16H14N2O
Molecular weight
250.301000
Exact mass
250.110613
XLogP
3.7286
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 4240.00000000 nM
1 activity record(s) imported
InChIKey
IEEMQZYPIOENMT-UHFFFAOYSA-N
SMILES
Cc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12
Aliases
BDBM50646354 (preferred) 7-Methyl-N-phenyl-1H-indole-2-carboxamide (source_name) BDBM50646354 (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:BDBM50646354 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646354 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID166168015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065048/BDB065048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065048/BDB065048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065048/BDB065048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065048/BDB065048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065048/BDB065048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646354 IC50 4240 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1