< Back to small molecule database

BDBM775379

E3L041765
Internal ID: BDB041765
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041765/BDB041765.sdf
Basic Properties
Compound ID
E3L041765
Internal ID
BDB041765
Molecular formula
C31H26ClF4N5O3
Molecular weight
628.026000
Exact mass
627.166030
XLogP
5.9694
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
GJJNWYLNXWBJCT-NXCFDTQHSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)[C@H](F)Cl)c2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM775379 (preferred) BDBM775379 (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:BDBM775379 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775379 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)[C@H](F)Cl)c2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041765/BDB041765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041765/BDB041765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041765/BDB041765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041765/BDB041765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041765/BDB041765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775379 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775379 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1