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US10022354, Example 135

E3L012879
Internal ID: BDB012879
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012879/BDB012879.sdf
Basic Properties
Compound ID
E3L012879
Internal ID
BDB012879
Molecular formula
C19H22N6O2
Molecular weight
366.425000
Exact mass
366.180424
XLogP
2.0539
TPSA
106.7700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.07600000 nM
1 activity record(s) imported
InChIKey
GFLBXVIXHJBMRD-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(NC(=O)c3ccc4cc[nH]c4n3)C2)[nH]n1
Aliases
BDBM281195 (preferred) US10022354, Example 135 (source_name) BDBM281195 (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:BDBM281195 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281195 Open - 10.7270/Q2PC34F7
PubChem CID121279751 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)c3ccc4cc[nH]c4n3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012879/BDB012879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012879/BDB012879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012879/BDB012879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012879/BDB012879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012879/BDB012879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281195 IC50 0.076 nM Very high DOI: 10.7270/Q2PC34F7 1