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US12012467, Example 199

E3L033915
Internal ID: BDB033915
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033915/BDB033915.sdf
Basic Properties
Compound ID
E3L033915
Internal ID
BDB033915
Molecular formula
C35H45ClN6O6S
Molecular weight
713.301000
Exact mass
712.280982
XLogP
3.5522
TPSA
173.7700
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YDLRNYPCUDZBDY-RXWXGCHASA-N
SMILES
CCC(=O)N[C@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM680979 (preferred) US12012467, Example 199 (source_name) BDBM680979 (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:BDBM680979 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680979 Open - 10.7270/Q2SQ94P1
PubChem CID142442862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033915/BDB033915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033915/BDB033915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033915/BDB033915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033915/BDB033915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033915/BDB033915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680979 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1