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US12012467, Example 237

E3L033974
Internal ID: BDB033974
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033974/BDB033974.sdf
Basic Properties
Compound ID
E3L033974
Internal ID
BDB033974
Molecular formula
C21H23ClN4O3S
Molecular weight
446.960000
Exact mass
446.117939
XLogP
2.5210
TPSA
106.3400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FDHWEJKCAWMABU-KRWDZBQOSA-N
SMILES
NCCNC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCOc1ccccc1
Aliases
BDBM681041 (preferred) US12012467, Example 237 (source_name) BDBM681041 (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:BDBM681041 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681041 Open - 10.7270/Q2SQ94P1
PubChem CID153472941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCNC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCOc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033974/BDB033974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033974/BDB033974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033974/BDB033974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033974/BDB033974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033974/BDB033974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681041 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1