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BDBM50460858

E3L057094
Internal ID: BDB057094
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057094/BDB057094.sdf
Basic Properties
Compound ID
E3L057094
Internal ID
BDB057094
Molecular formula
C29H31ClF3N3O3
Molecular weight
562.032000
Exact mass
561.200604
XLogP
7.1618
TPSA
65.0400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 67000.00000000 nM
2 activity record(s) imported
InChIKey
OPSPOAAGWPFMIP-UHFFFAOYSA-N
SMILES
CCOc1cc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(Cl)c1O
Aliases
BDBM50460858 (preferred) 1-Benzyl-1-[1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460858 (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:BDBM50460858 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460858 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126711394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057094/BDB057094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057094/BDB057094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057094/BDB057094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057094/BDB057094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057094/BDB057094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460858 IC50 >67000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460858 IC50 >81026 nM Low DOI: 10.7270/Q2736V2B 1