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US10022354, Example 25

E3L012771
Internal ID: BDB012771
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012771/BDB012771.sdf
Basic Properties
Compound ID
E3L012771
Internal ID
BDB012771
Molecular formula
C16H24N4O3
Molecular weight
320.393000
Exact mass
320.184841
XLogP
0.9003
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 0.93000000 nM
1 activity record(s) imported
InChIKey
MGUMFMQACXTQMO-UHFFFAOYSA-N
SMILES
COCC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1
Aliases
BDBM281085 (preferred) US10022354, Example 25 (source_name) BDBM281085 (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:BDBM281085 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281085 Open - 10.7270/Q2PC34F7
PubChem CID121279562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012771/BDB012771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012771/BDB012771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012771/BDB012771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012771/BDB012771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012771/BDB012771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281085 IC50 0.93 nM Very high DOI: 10.7270/Q2PC34F7 1