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BDBM50460824

E3L057060
Internal ID: BDB057060
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057060/BDB057060.sdf
Basic Properties
Compound ID
E3L057060
Internal ID
BDB057060
Molecular formula
C24H26F7N3O
Molecular weight
505.478000
Exact mass
505.196410
XLogP
6.7718
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 180.00000000 nM
5 activity record(s) imported
InChIKey
IEHVAXVEGOKCRG-UHFFFAOYSA-N
SMILES
CCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460824 (preferred) 1-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460824 (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:BDBM50460824 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460824 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057060/BDB057060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057060/BDB057060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057060/BDB057060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057060/BDB057060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057060/BDB057060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460824 IC50 480 nM Moderate DOI: 10.7270/Q2736V2B 2 source records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460824 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460824 IC50 488 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460824 EC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1