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BDBM519144

E3L022003
Internal ID: BDB022003
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022003/BDB022003.sdf
Basic Properties
Compound ID
E3L022003
Internal ID
BDB022003
Molecular formula
C20H17Cl2F3N2O2
Molecular weight
445.268000
Exact mass
444.061918
XLogP
5.5031
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 46014.00000000 nM
1 activity record(s) imported
InChIKey
FPTKJGFOBXUNNM-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccccc2Cl)CC1
Aliases
BDBM519144 (preferred) 1-(2-chlorobenzoyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (source_name) BDBM519144 (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:BDBM519144 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519144 Open - 10.7270/Q2736V2B
PubChem CID1003305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022003/BDB022003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022003/BDB022003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022003/BDB022003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022003/BDB022003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022003/BDB022003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519144 IC50 >46014 nM Low DOI: 10.7270/Q2736V2B 1