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BDBM519153

E3L022012
Internal ID: BDB022012
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022012/BDB022012.sdf
Basic Properties
Compound ID
E3L022012
Internal ID
BDB022012
Molecular formula
C20H20ClFN2O3
Molecular weight
390.842000
Exact mass
390.114648
XLogP
3.9786
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
BRJZHAUHRDHEHS-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1
Aliases
BDBM519153 (preferred) N-(3-chloro-4-fluorophenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide (source_name) BDBM519153 (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:BDBM519153 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519153 Open - 10.7270/Q2736V2B
PubChem CID1326153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022012/BDB022012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022012/BDB022012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022012/BDB022012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022012/BDB022012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022012/BDB022012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519153 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1