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BDBM519160

E3L022019
Internal ID: BDB022019
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022019/BDB022019.sdf
Basic Properties
Compound ID
E3L022019
Internal ID
BDB022019
Molecular formula
C22H25ClN2O5
Molecular weight
432.904000
Exact mass
432.145200
XLogP
3.8567
TPSA
77.1000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
FCZQDQGDSMGMPO-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1OC
Aliases
BDBM519160 (preferred) N-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)-4-piperidinecarboxamide (source_name) BDBM519160 (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:BDBM519160 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519160 Open - 10.7270/Q2736V2B
PubChem CID1075437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022019/BDB022019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022019/BDB022019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022019/BDB022019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022019/BDB022019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022019/BDB022019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519160 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1