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BDBM50460816

E3L057052
Internal ID: BDB057052
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057052/BDB057052.sdf
Basic Properties
Compound ID
E3L057052
Internal ID
BDB057052
Molecular formula
C20H25N3OS
Molecular weight
355.507000
Exact mass
355.171833
XLogP
4.1946
TPSA
44.3700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 64463.00000000 nM
2 activity record(s) imported
InChIKey
AIKRUOOPPUHHRQ-UHFFFAOYSA-N
SMILES
CSc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM50460816 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-[3-(methylsulfanyl)phenyl]urea (source_name) BDBM50460816 (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:BDBM50460816 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460816 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID17087504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057052/BDB057052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057052/BDB057052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057052/BDB057052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057052/BDB057052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057052/BDB057052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460816 IC50 >64463 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460816 IC50 >67000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1