< Back to small molecule database

US10280149, Example 183d

E3L017295
Internal ID: BDB017295
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017295/BDB017295.sdf
Basic Properties
Compound ID
E3L017295
Internal ID
BDB017295
Molecular formula
C25H30N2O2
Molecular weight
390.527000
Exact mass
390.230728
XLogP
4.9978
TPSA
53.3300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.53000000 nM
1 activity record(s) imported
InChIKey
IVYXIZSSLAKIFL-GAJHUEQPSA-N
SMILES
CC[C@H]1CCN(C2CCC2)C[C@H]1C(=O)c1ccc2c(CC#N)c(OC)ccc2c1
Aliases
BDBM383697 (preferred) US10280149, Example 183d (source_name) BDBM383697 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM383697 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383697 Open - 10.7270/Q2VD71SW
PubChem CID121479078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CCN(C2CCC2)C[C@H]1C(=O)c1ccc2c(CC#N)c(OC)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017295/BDB017295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017295/BDB017295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017295/BDB017295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017295/BDB017295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017295/BDB017295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383697 IC50 1.53 nM Very high DOI: 10.7270/Q2VD71SW 1