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BDBM50621582

E3L063541
Internal ID: BDB063541
Activity data available Local docking-ready structure
Dock with Q96EP0
Structure
/e3_file/ligand_db/generated/BDB063541/BDB063541.sdf
Basic Properties
Compound ID
E3L063541
Internal ID
BDB063541
Molecular formula
C14H16N2O4
Molecular weight
276.292000
Exact mass
276.111007
XLogP
0.3226
TPSA
88.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Kd > 400000.00000000 nM
1 activity record(s) imported
InChIKey
OXSXWJOEUNMOPW-ZZXKWVIFSA-N
SMILES
COC(=O)/C=C/CNC(=O)c1cc2c([nH]c1=O)CCC2
Aliases
BDBM50621582 (preferred) methyl (E)-4-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)amino]but-2-enoate (source_name) BDBM50621582 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96EP0 RNF31;ZIBRA
E3 ubiquitin-protein ligase RNF31		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621582 medium
; target=E3 ubiquitin-protein ligase RNF31
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621582 Open - 10.1021/acs.jmedchem.2c01882 PMID: 36821822
PubChem CID172447054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)/C=C/CNC(=O)c1cc2c([nH]c1=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063541/BDB063541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063541/BDB063541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063541/BDB063541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063541/BDB063541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063541/BDB063541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RNF31
Q96EP0
E3 ligase component 		BindingDB:BDBM50621582 Kd >400000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1