< Back to small molecule database

BDBM519222

E3L022080
Internal ID: BDB022080
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022080/BDB022080.sdf
Basic Properties
Compound ID
E3L022080
Internal ID
BDB022080
Molecular formula
C20H20N2O2S
Molecular weight
352.459000
Exact mass
352.124549
XLogP
4.3247
TPSA
42.4300
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 66400.00000000 nM
1 activity record(s) imported
InChIKey
ROBCAWURJMJCME-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
Aliases
BDBM519222 (preferred) 2-[1-(3-Methoxybenzoyl)piperidin-4-yl]-1,3-benzothiazole (source_name) BDBM519222 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519222 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519222 Open - 10.7270/Q2736V2B
PubChem CID7016179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022080/BDB022080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022080/BDB022080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022080/BDB022080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022080/BDB022080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022080/BDB022080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519222 IC50 66400 nM Low DOI: 10.7270/Q2736V2B 1