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US12012467, Example 43

E3L033923
Internal ID: BDB033923
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033923/BDB033923.sdf
Basic Properties
Compound ID
E3L033923
Internal ID
BDB033923
Molecular formula
C35H46ClN7O5S
Molecular weight
712.317000
Exact mass
711.296966
XLogP
2.8729
TPSA
176.5700
HBA / HBD
9 / 6
Rotatable bonds
15
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
CPGSVFHWIHYGEZ-PJGOFDOSSA-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]1CNCc2ccccc21)C1CCOCC1
Aliases
BDBM680989 (preferred) US12012467, Example 43 (source_name) BDBM680989 (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:BDBM680989 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680989 Open - 10.7270/Q2SQ94P1
PubChem CID171991111 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]1CNCc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033923/BDB033923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033923/BDB033923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033923/BDB033923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033923/BDB033923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033923/BDB033923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680989 IC50 84 nM High DOI: 10.7270/Q2SQ94P1 1