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BDBM50460801

E3L057037
Internal ID: BDB057037
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057037/BDB057037.sdf
Basic Properties
Compound ID
E3L057037
Internal ID
BDB057037
Molecular formula
C20H22F3N3O
Molecular weight
377.410000
Exact mass
377.171497
XLogP
4.4915
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 4000.00000000 nM
6 activity record(s) imported
InChIKey
MXZRHPHRSQJCML-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM50460801 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460801 (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:BDBM50460801 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460801 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2CJ8K69; 10.7270/Q2736V2B PMID: 29547696; 38320715
PubChem CID3848011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057037/BDB057037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057037/BDB057037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057037/BDB057037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057037/BDB057037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057037/BDB057037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460801 IC50 8752 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460801 IC50 5500 nM Low DOI: 10.7270/Q2736V2B 2 source records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460801 IC50 4000 nM Low DOI: 10.7270/Q2CJ8K69
PMID: 38320715 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460801 IC50 7600 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460801 EC50 4200 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1