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US10022354, Example 189

E3L012933
Internal ID: BDB012933
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012933/BDB012933.sdf
Basic Properties
Compound ID
E3L012933
Internal ID
BDB012933
Molecular formula
C17H24FN3O2
Molecular weight
321.396000
Exact mass
321.185255
XLogP
2.7025
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 0.03800000 nM
1 activity record(s) imported
InChIKey
LPUQBMAGZFGCTM-FOIKRFTLSA-N
SMILES
CCC(C)c1cc(C(=O)N2CC[C@@H](CC(=O)[C@H]3C[C@H]3F)C2)[nH]n1
Aliases
BDBM281249 (preferred) US10022354, Example 189 (source_name) BDBM281249 (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:BDBM281249 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281249 Open - 10.7270/Q2PC34F7
PubChem CID132070251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)c1cc(C(=O)N2CC[C@@H](CC(=O)[C@H]3C[C@H]3F)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012933/BDB012933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012933/BDB012933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012933/BDB012933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012933/BDB012933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012933/BDB012933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281249 IC50 0.038 nM Very high DOI: 10.7270/Q2PC34F7 1