< Back to small molecule database

US10022354, Example 226

E3L012970
Internal ID: BDB012970
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012970/BDB012970.sdf
Basic Properties
Compound ID
E3L012970
Internal ID
BDB012970
Molecular formula
C16H21N5O2
Molecular weight
315.377000
Exact mass
315.169525
XLogP
1.1676
TPSA
101.8800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
MOTMETGGMHJBQS-LLVKDONJSA-N
SMILES
CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3(C#N)CC3)C2)[nH]n1
Aliases
BDBM281286 (preferred) US10022354, Example 226 (source_name) BDBM281286 (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:BDBM281286 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281286 Open - 10.7270/Q2PC34F7
PubChem CID121279425 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)C3(C#N)CC3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012970/BDB012970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012970/BDB012970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012970/BDB012970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012970/BDB012970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012970/BDB012970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281286 IC50 0.23 nM Very high DOI: 10.7270/Q2PC34F7 1