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US10500194, Example 33

E3L017803
Internal ID: BDB017803
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017803/BDB017803.sdf
Basic Properties
Compound ID
E3L017803
Internal ID
BDB017803
Molecular formula
C26H33N5O4S2
Molecular weight
543.715000
Exact mass
543.197397
XLogP
3.0424
TPSA
130.1500
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
BOXSSOOHIQHVDU-UNMCSNQZSA-N
SMILES
C=CS(=O)(=O)NC[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
Aliases
BDBM423144 (preferred) US10500194, Example 33 (source_name) BDBM423144 (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:BDBM423144 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423144 Open - 10.7270/Q2CJ8GW1
PubChem CID135350778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)NC[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017803/BDB017803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017803/BDB017803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017803/BDB017803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017803/BDB017803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017803/BDB017803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423144 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1