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US10273222, Example 10

E3L016944
Internal ID: BDB016944
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016944/BDB016944.sdf
Basic Properties
Compound ID
E3L016944
Internal ID
BDB016944
Molecular formula
C18H16N4O3
Molecular weight
336.351000
Exact mass
336.122240
XLogP
2.2069
TPSA
97.1100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IOCMNXRIFNSUHI-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
Aliases
BDBM381938 (preferred) US10273222, Example 10 (source_name) BDBM381938 (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:BDBM381938 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381938 Open - 10.7270/Q2DF6THR
PubChem CID90407322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016944/BDB016944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016944/BDB016944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016944/BDB016944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016944/BDB016944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016944/BDB016944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381938 IC50 550 nM Moderate DOI: 10.7270/Q2DF6THR 1