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US10022354, Example 43

E3L012789
Internal ID: BDB012789
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012789/BDB012789.sdf
Basic Properties
Compound ID
E3L012789
Internal ID
BDB012789
Molecular formula
C18H24N4O2
Molecular weight
328.416000
Exact mass
328.189926
XLogP
2.3444
TPSA
70.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 0.03900000 nM
1 activity record(s) imported
InChIKey
GEFVOERIMAPFCN-CQSZACIVSA-N
SMILES
CCc1cccn([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1=O
Aliases
BDBM281103 (preferred) US10022354, Example 43 (source_name) BDBM281103 (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:BDBM281103 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281103 Open - 10.7270/Q2PC34F7
PubChem CID121279693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccn([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012789/BDB012789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012789/BDB012789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012789/BDB012789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012789/BDB012789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012789/BDB012789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281103 IC50 0.039 nM Very high DOI: 10.7270/Q2PC34F7 1