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US12012467, Example 187

E3L033901
Internal ID: BDB033901
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033901/BDB033901.sdf
Basic Properties
Compound ID
E3L033901
Internal ID
BDB033901
Molecular formula
C35H52N6O6S
Molecular weight
684.904000
Exact mass
684.366904
XLogP
3.1774
TPSA
173.7700
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 886.00000000 nM
1 activity record(s) imported
InChIKey
GKUFIQOVWALZGU-ZUBVYRQCSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc(C)c(C(C)C)s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM680965 (preferred) US12012467, Example 187 (source_name) BDBM680965 (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:BDBM680965 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680965 Open - 10.7270/Q2SQ94P1
PubChem CID142442672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc(C)c(C(C)C)s1)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/BDB033901/BDB033901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033901/BDB033901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033901/BDB033901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033901/BDB033901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033901/BDB033901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680965 IC50 886 nM Moderate DOI: 10.7270/Q2SQ94P1 1