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US10022354, Example 227

E3L012971
Internal ID: BDB012971
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012971/BDB012971.sdf
Basic Properties
Compound ID
E3L012971
Internal ID
BDB012971
Molecular formula
C14H19N5O2
Molecular weight
289.339000
Exact mass
289.153875
XLogP
0.7775
TPSA
101.8800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 0.24000000 nM
1 activity record(s) imported
InChIKey
VUQBGRJUVWBCIJ-SNVBAGLBSA-N
SMILES
CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)CC#N)C2)[nH]n1
Aliases
BDBM281287 (preferred) US10022354, Example 227 (source_name) BDBM281287 (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:BDBM281287 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281287 Open - 10.7270/Q2PC34F7
PubChem CID121279594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)CC#N)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012971/BDB012971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012971/BDB012971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012971/BDB012971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012971/BDB012971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012971/BDB012971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281287 IC50 0.24 nM Very high DOI: 10.7270/Q2PC34F7 1