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US12269819, Example 17

E3L036738
Internal ID: BDB036738
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB036738/BDB036738.sdf
Basic Properties
Compound ID
E3L036738
Internal ID
BDB036738
Molecular formula
C24H21ClF2N4O5S
Molecular weight
550.971000
Exact mass
550.088925
XLogP
3.4068
TPSA
118.7300
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2960.00000000 nM
1 activity record(s) imported
InChIKey
BAHHMVJSINZXCH-SUHOFRIBSA-N
SMILES
CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)Nc1ccc2ccsc2c1
Aliases
BDBM731605 (preferred) US12269819, Example 17 (source_name) BDBM731605 (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:BDBM731605 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731605 Open - 10.7270/Q2930ZRW
PubChem CID167063188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)Nc1ccc2ccsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036738/BDB036738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036738/BDB036738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036738/BDB036738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036738/BDB036738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036738/BDB036738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM731605 IC50 2960 nM Low DOI: 10.7270/Q2930ZRW 1