< Back to small molecule database

US12409171, Regno SJ000398179

E3L041031
Internal ID: BDB041031
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041031/BDB041031.sdf
Basic Properties
Compound ID
E3L041031
Internal ID
BDB041031
Molecular formula
C25H28N4O2
Molecular weight
416.525000
Exact mass
416.221226
XLogP
4.0429
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 68.00000000 nM
1 activity record(s) imported
InChIKey
CLNOCBVZMUSWTK-YADHBBJMSA-N
SMILES
Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)c1
Aliases
BDBM768582 (preferred) US12409171, Regno SJ000398179 (source_name) BDBM768582 (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:BDBM768582 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768582 Open - 10.7270/Q2MW2NXW
PubChem CID135616600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041031/BDB041031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041031/BDB041031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041031/BDB041031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041031/BDB041031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041031/BDB041031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768582 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1