< Back to small molecule database

US12409171, Regno SJ000397970

E3L041024
Internal ID: BDB041024
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041024/BDB041024.sdf
Basic Properties
Compound ID
E3L041024
Internal ID
BDB041024
Molecular formula
C25H27ClN4O4
Molecular weight
482.968000
Exact mass
482.172083
XLogP
4.0619
TPSA
94.4800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 68.00000000 nM
1 activity record(s) imported
InChIKey
LIBIUHSQZXUHAV-YADHBBJMSA-N
SMILES
CCCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)ccc1OC
Aliases
BDBM768575 (preferred) US12409171, Regno SJ000397970 (source_name) BDBM768575 (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:BDBM768575 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768575 Open - 10.7270/Q2MW2NXW
PubChem CID135558362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041024/BDB041024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041024/BDB041024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041024/BDB041024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041024/BDB041024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041024/BDB041024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768575 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1