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US10022354, Example 203

E3L012947
Internal ID: BDB012947
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012947/BDB012947.sdf
Basic Properties
Compound ID
E3L012947
Internal ID
BDB012947
Molecular formula
C12H16N4O2
Molecular weight
248.286000
Exact mass
248.127326
XLogP
0.1504
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
GNGGKPUVWTYVMN-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(C(=O)c2c[nH]cn2)C1)C1CC1
Aliases
BDBM281263 (preferred) US10022354, Example 203 (source_name) BDBM281263 (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:BDBM281263 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281263 Open - 10.7270/Q2PC34F7
PubChem CID132070232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(C(=O)c2c[nH]cn2)C1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012947/BDB012947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012947/BDB012947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012947/BDB012947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012947/BDB012947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012947/BDB012947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281263 IC50 6.2 nM Very high DOI: 10.7270/Q2PC34F7 1