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US10273222, Example 9

E3L016943
Internal ID: BDB016943
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016943/BDB016943.sdf
Basic Properties
Compound ID
E3L016943
Internal ID
BDB016943
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
4.1448
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
MDRIPRQWTFFXTF-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1
Aliases
BDBM381937 (preferred) US10273222, Example 9 (source_name) BDBM381937 (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:BDBM381937 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381937 Open - 10.7270/Q2DF6THR
PubChem CID90407060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016943/BDB016943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016943/BDB016943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016943/BDB016943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016943/BDB016943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016943/BDB016943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381937 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1