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US11116757, No. D21

E3L022087
Internal ID: BDB022087
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022087/BDB022087.sdf
Basic Properties
Compound ID
E3L022087
Internal ID
BDB022087
Molecular formula
C21H22N2O2S2
Molecular weight
398.553000
Exact mass
398.112270
XLogP
5.0466
TPSA
42.4300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
UPUFSEOISAIKBO-UHFFFAOYSA-N
SMILES
COc1cc(SC)ccc1C(=O)N1CCC(c2nc3ccccc3s2)CC1
Aliases
BDBM519229 (preferred) US11116757, No. D21 (source_name) BDBM519229 (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:BDBM519229 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519229 Open - 10.7270/Q2736V2B
PubChem CID9515620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(SC)ccc1C(=O)N1CCC(c2nc3ccccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022087/BDB022087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022087/BDB022087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022087/BDB022087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022087/BDB022087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022087/BDB022087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519229 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1