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BDBM50460854

E3L057090
Internal ID: BDB057090
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057090/BDB057090.sdf
Basic Properties
Compound ID
E3L057090
Internal ID
BDB057090
Molecular formula
C20H21F4N3O
Molecular weight
395.400000
Exact mass
395.162075
XLogP
4.6306
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 13000.00000000 nM
3 activity record(s) imported
InChIKey
AXQWAOFRIRMEQQ-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2F)CC1
Aliases
BDBM50460854 (preferred) 1-[1-[(2-Fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460854 (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:BDBM50460854 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460854 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696323 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(Cc2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057090/BDB057090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057090/BDB057090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057090/BDB057090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057090/BDB057090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057090/BDB057090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460854 IC50 13000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460854 IC50 >49388 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460854 IC50 >49000 nM Low DOI: 10.7270/Q2736V2B 1