< Back to small molecule database

US10273222, Example 25

E3L016957
Internal ID: BDB016957
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016957/BDB016957.sdf
Basic Properties
Compound ID
E3L016957
Internal ID
BDB016957
Molecular formula
C21H21N3O3
Molecular weight
363.417000
Exact mass
363.158292
XLogP
3.5253
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IGZZKOJEHRREEV-UHFFFAOYSA-N
SMILES
COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1
Aliases
BDBM381956 (preferred) US10273222, Example 25 (source_name) BDBM381956 (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:BDBM381956 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381956 Open - 10.7270/Q2DF6THR
PubChem CID90407041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016957/BDB016957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016957/BDB016957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016957/BDB016957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016957/BDB016957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016957/BDB016957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381956 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1