< Back to small molecule database

BDBM742284

E3L037752
Internal ID: BDB037752
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037752/BDB037752.sdf
Basic Properties
Compound ID
E3L037752
Internal ID
BDB037752
Molecular formula
C32H28F4N6O3
Molecular weight
620.607000
Exact mass
620.215902
XLogP
4.8214
TPSA
123.2800
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
JDFBICDDEPBNQF-QQNWGBJXSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c([C@@H](CCO)NC#N)nn(-c3ccccc3)c21
Aliases
BDBM742284 (preferred) BDBM742284 (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:BDBM742284 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742284 Open - 10.7270/Q2Z60TNT
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](c2ccc(F)cc2)c2c([C@@H](CCO)NC#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037752/BDB037752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037752/BDB037752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037752/BDB037752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037752/BDB037752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037752/BDB037752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742284 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records