< Back to small molecule database

US12012467, Example 164

E3L033880
Internal ID: BDB033880
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033880/BDB033880.sdf
Basic Properties
Compound ID
E3L033880
Internal ID
BDB033880
Molecular formula
C38H48ClN5O5
Molecular weight
690.285000
Exact mass
689.334397
XLogP
4.8593
TPSA
151.6500
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 394.00000000 nM
1 activity record(s) imported
InChIKey
JRHRYDALNHACJO-MZZRCDJFSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccc(Cl)cc21)C1CCCC1
Aliases
BDBM680940 (preferred) US12012467, Example 164 (source_name) BDBM680940 (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:BDBM680940 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680940 Open - 10.7270/Q2SQ94P1
PubChem CID142442487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccc(Cl)cc21)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033880/BDB033880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033880/BDB033880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033880/BDB033880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033880/BDB033880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033880/BDB033880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680940 IC50 394 nM Moderate DOI: 10.7270/Q2SQ94P1 1