< Back to small molecule database

US12012467, Example 254

E3L033991
Internal ID: BDB033991
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033991/BDB033991.sdf
Basic Properties
Compound ID
E3L033991
Internal ID
BDB033991
Molecular formula
C20H26ClN3O2S
Molecular weight
407.967000
Exact mass
407.143426
XLogP
4.0835
TPSA
71.0900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1345.00000000 nM
1 activity record(s) imported
InChIKey
TXGRKLRPLAJAOB-HNNXBMFYSA-N
SMILES
CCC(=O)N[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1
Aliases
BDBM681059 (preferred) US12012467, Example 254 (source_name) BDBM681059 (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:BDBM681059 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681059 Open - 10.7270/Q2SQ94P1
PubChem CID142442562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033991/BDB033991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033991/BDB033991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033991/BDB033991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033991/BDB033991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033991/BDB033991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681059 IC50 1345 nM Low DOI: 10.7270/Q2SQ94P1 1