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US10022354, Example 24

E3L012770
Internal ID: BDB012770
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012770/BDB012770.sdf
Basic Properties
Compound ID
E3L012770
Internal ID
BDB012770
Molecular formula
C15H19F3N4O2
Molecular weight
344.337000
Exact mass
344.146011
XLogP
1.8162
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
BLHNGKLPLIQTCL-UHFFFAOYSA-N
SMILES
CC(c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1)C(F)(F)F
Aliases
BDBM281084 (preferred) US10022354, Example 24 (source_name) BDBM281084 (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:BDBM281084 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281084 Open - 10.7270/Q2PC34F7
PubChem CID132054533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012770/BDB012770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012770/BDB012770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012770/BDB012770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012770/BDB012770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012770/BDB012770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281084 IC50 1.2 nM Very high DOI: 10.7270/Q2PC34F7 1