< Back to small molecule database

BDBM50460839

E3L057075
Internal ID: BDB057075
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057075/BDB057075.sdf
Basic Properties
Compound ID
E3L057075
Internal ID
BDB057075
Molecular formula
C24H28F3N3O3
Molecular weight
463.500000
Exact mass
463.208276
XLogP
5.3426
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 490.00000000 nM
5 activity record(s) imported
InChIKey
PLBHVOJLFQGHAQ-UHFFFAOYSA-N
SMILES
CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460839 (preferred) N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460839 (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:BDBM50460839 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460839 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057075/BDB057075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057075/BDB057075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057075/BDB057075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057075/BDB057075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057075/BDB057075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460839 IC50 1300 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460839 IC50 3200 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460839 IC50 1100 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460839 IC50 1261 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460839 EC50 490 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1