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BDBM50460842

E3L057078
Internal ID: BDB057078
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057078/BDB057078.sdf
Basic Properties
Compound ID
E3L057078
Internal ID
BDB057078
Molecular formula
C21H26F3N3O2
Molecular weight
409.452000
Exact mass
409.197712
XLogP
5.2069
TPSA
48.7200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 570.00000000 nM
5 activity record(s) imported
InChIKey
BFGIYZZPFRGARH-UHFFFAOYSA-N
SMILES
CCCN1CCC(N(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460842 (preferred) 1-(Furan-2-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460842 (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:BDBM50460842 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460842 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(N(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057078/BDB057078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057078/BDB057078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057078/BDB057078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057078/BDB057078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057078/BDB057078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460842 IC50 750 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460842 IC50 798 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460842 IC50 800 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460842 EC50 570 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460842 Kd 700 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1