< Back to small molecule database

US12012467, Example 188

E3L033902
Internal ID: BDB033902
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033902/BDB033902.sdf
Basic Properties
Compound ID
E3L033902
Internal ID
BDB033902
Molecular formula
C38H52N6O6S
Molecular weight
720.937000
Exact mass
720.366904
XLogP
3.8101
TPSA
150.9900
HBA / HBD
9 / 4
Rotatable bonds
16
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 156.00000000 nM
1 activity record(s) imported
InChIKey
ZVGYAWAHEHZSJG-ZBSJVKIDSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM680966 (preferred) US12012467, Example 188 (source_name) BDBM680966 (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:BDBM680966 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680966 Open - 10.7270/Q2SQ94P1
PubChem CID171991103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033902/BDB033902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033902/BDB033902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033902/BDB033902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033902/BDB033902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033902/BDB033902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680966 IC50 156 nM Moderate DOI: 10.7270/Q2SQ94P1 1