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US10022354, Example 116

E3L012778
Internal ID: BDB012778
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012778/BDB012778.sdf
Basic Properties
Compound ID
E3L012778
Internal ID
BDB012778
Molecular formula
C18H22N4O3
Molecular weight
342.399000
Exact mass
342.169191
XLogP
2.5362
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
BCHKYQYRPXVIDZ-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(NC(=O)Oc3ccccc3)C2)[nH]n1
Aliases
BDBM281092 (preferred) US10022354, Example 116 (source_name) BDBM281092 (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:BDBM281092 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281092 Open - 10.7270/Q2PC34F7
PubChem CID121279555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(NC(=O)Oc3ccccc3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012778/BDB012778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012778/BDB012778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012778/BDB012778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012778/BDB012778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012778/BDB012778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281092 IC50 2.1 nM Very high DOI: 10.7270/Q2PC34F7 2 source records