< Back to small molecule database

BDBM518954

E3L021833
Internal ID: BDB021833
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021833/BDB021833.sdf
Basic Properties
Compound ID
E3L021833
Internal ID
BDB021833
Molecular formula
C28H26F6N4O3
Molecular weight
580.529000
Exact mass
580.190910
XLogP
6.7375
TPSA
82.7000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 4
Activity summary
IC50 > 59630.00000000 nM
1 activity record(s) imported
InChIKey
YWVMLLLZBNJBCL-ZEQRLZLVSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1OC(=O)Nc1cccc(C(F)(F)F)c1
Aliases
BDBM518954 (preferred) [(3S,4S)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-3-yl] N-[3-(trifluoromethyl)phenyl]carbamate (source_name) BDBM518954 (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:BDBM518954 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518954 Open - 10.7270/Q2736V2B
PubChem CID126711640 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[C@H]1CCN(Cc2ccccc2)C[C@@H]1OC(=O)Nc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021833/BDB021833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021833/BDB021833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021833/BDB021833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021833/BDB021833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021833/BDB021833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518954 IC50 >59630 nM Low DOI: 10.7270/Q2736V2B 1