< Back to small molecule database

US10280149, Example 199

E3L017315
Internal ID: BDB017315
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017315/BDB017315.sdf
Basic Properties
Compound ID
E3L017315
Internal ID
BDB017315
Molecular formula
C28H29N3O2
Molecular weight
439.559000
Exact mass
439.225977
XLogP
4.6417
TPSA
56.5700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
WBNQWKFYFGGMQU-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)C3CN(C4CCC4)CCN3Cc3ccc(C#N)cc3)ccc2c1
Aliases
BDBM383717 (preferred) US10280149, Example 199 (source_name) BDBM383717 (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:BDBM383717 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383717 Open - 10.7270/Q2VD71SW
PubChem CID121479198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)C3CN(C4CCC4)CCN3Cc3ccc(C#N)cc3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017315/BDB017315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017315/BDB017315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017315/BDB017315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017315/BDB017315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017315/BDB017315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383717 IC50 31 nM High DOI: 10.7270/Q2VD71SW 1