< Back to small molecule database

BDBM518809

E3L021732
Internal ID: BDB021732
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021732/BDB021732.sdf
Basic Properties
Compound ID
E3L021732
Internal ID
BDB021732
Molecular formula
C29H30F3N3O
Molecular weight
493.573000
Exact mass
493.234097
XLogP
6.9351
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1871.00000000 nM
1 activity record(s) imported
InChIKey
WTBNPRBWHHONPX-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CC2CCC(C1)N2Cc1ccccc1
Aliases
BDBM518809 (preferred) 1-Benzyl-1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM518809 (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:BDBM518809 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518809 Open - 10.7270/Q2736V2B
PubChem CID126711489 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)N(Cc1ccccc1)C1CC2CCC(C1)N2Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021732/BDB021732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021732/BDB021732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021732/BDB021732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021732/BDB021732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021732/BDB021732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518809 IC50 1871 nM Low DOI: 10.7270/Q2736V2B 1