< Back to small molecule database

US10040779, Example 11

E3L012664
Internal ID: BDB012664
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012664/BDB012664.sdf
Basic Properties
Compound ID
E3L012664
Internal ID
BDB012664
Molecular formula
C19H23N5O3
Molecular weight
369.425000
Exact mass
369.180090
XLogP
2.4513
TPSA
92.5100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FCXTWOYKEXDPIW-UHFFFAOYSA-N
SMILES
CN(C)CCOCCn1nc(Nc2cnccc2C(=O)O)c2ccccc21
Aliases
BDBM277714 (preferred) US10040779, Example 11 (source_name) BDBM277714 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM277714 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277714 Open - 10.7270/Q2571FBT
PubChem CID90216472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOCCn1nc(Nc2cnccc2C(=O)O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012664/BDB012664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012664/BDB012664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012664/BDB012664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012664/BDB012664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012664/BDB012664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277714 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1