< Back to small molecule database

US11116757, No. D1

E3L022067
Internal ID: BDB022067
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022067/BDB022067.sdf
Basic Properties
Compound ID
E3L022067
Internal ID
BDB022067
Molecular formula
C21H21BrN2O3S
Molecular weight
461.381000
Exact mass
460.045626
XLogP
5.0958
TPSA
51.6600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2306.00000000 nM
1 activity record(s) imported
InChIKey
RWUYZELPGJDTAR-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1Br
Aliases
BDBM519209 (preferred) US11116757, No. D1 (source_name) BDBM519209 (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:BDBM519209 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519209 Open - 10.7270/Q2736V2B
PubChem CID17571300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022067/BDB022067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022067/BDB022067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022067/BDB022067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022067/BDB022067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022067/BDB022067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519209 IC50 2306 nM Low DOI: 10.7270/Q2736V2B 1