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BDBM50646353

E3L065047
Internal ID: BDB065047
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065047/BDB065047.sdf
Basic Properties
Compound ID
E3L065047
Internal ID
BDB065047
Molecular formula
C16H21N3O
Molecular weight
271.364000
Exact mass
271.168462
XLogP
2.4760
TPSA
70.9100
HBA / HBD
2 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 166000.00000000 nM
1 activity record(s) imported
InChIKey
HUECPDIVYYQQOT-UHFFFAOYSA-N
SMILES
Cc1cccc2cc(C(=O)NC3CCC(N)CC3)[nH]c12
Aliases
BDBM50646353 (preferred) N-((1r,4r)-4-aminocyclohexyl)-7-methyl-1H-indole-2-carboxamide (source_name) BDBM50646353 (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:BDBM50646353 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646353 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID132227631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2cc(C(=O)NC3CCC(N)CC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065047/BDB065047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065047/BDB065047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065047/BDB065047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065047/BDB065047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065047/BDB065047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646353 IC50 166000 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1