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US10022354, Example 101

E3L012847
Internal ID: BDB012847
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012847/BDB012847.sdf
Basic Properties
Compound ID
E3L012847
Internal ID
BDB012847
Molecular formula
C21H25N5O
Molecular weight
363.465000
Exact mass
363.205910
XLogP
3.5633
TPSA
66.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
KBEATPAFNACQKF-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(c3cccc(-c4cnn(C)c4)c3)C2)[nH]n1
Aliases
BDBM281161 (preferred) US10022354, Example 101 (source_name) BDBM281161 (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:BDBM281161 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281161 Open - 10.7270/Q2PC34F7
PubChem CID132070249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(c3cccc(-c4cnn(C)c4)c3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012847/BDB012847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012847/BDB012847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012847/BDB012847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012847/BDB012847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012847/BDB012847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281161 IC50 16 nM High DOI: 10.7270/Q2PC34F7 1