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US12012467, Example 263

E3L034011
Internal ID: BDB034011
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034011/BDB034011.sdf
Basic Properties
Compound ID
E3L034011
Internal ID
BDB034011
Molecular formula
C25H38N4O2S
Molecular weight
458.672000
Exact mass
458.271547
XLogP
4.1268
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 139.00000000 nM
1 activity record(s) imported
InChIKey
KAVADGLUGVYDBK-LEWJYISDSA-N
SMILES
CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1
Aliases
BDBM681079 (preferred) US12012467, Example 263 (source_name) BDBM681079 (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:BDBM681079 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681079 Open - 10.7270/Q2SQ94P1
PubChem CID171991119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034011/BDB034011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034011/BDB034011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034011/BDB034011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034011/BDB034011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034011/BDB034011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681079 IC50 139 nM Moderate DOI: 10.7270/Q2SQ94P1 1