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BDBM378212

E3L016775
Internal ID: BDB016775
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB016775/BDB016775.sdf
Basic Properties
Compound ID
E3L016775
Internal ID
BDB016775
Molecular formula
C19H26N4O2
Molecular weight
342.443000
Exact mass
342.205576
XLogP
1.9823
TPSA
100.0100
HBA / HBD
3 / 4
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 22100.00000000 nM
1 activity record(s) imported
InChIKey
AEUGFQSECICIPH-UHFFFAOYSA-N
SMILES
Cc1cccc2cc(C(=O)NC3CCC(NC(=O)CCN)CC3)[nH]c12
Aliases
BDBM378212 (preferred) N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide (source_name) BDBM378212 (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:BDBM378212 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM378212 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID132227863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2cc(C(=O)NC3CCC(NC(=O)CCN)CC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016775/BDB016775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016775/BDB016775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016775/BDB016775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016775/BDB016775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016775/BDB016775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM378212 IC50 22100 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1