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BDBM775543

E3L041929
Internal ID: BDB041929
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041929/BDB041929.sdf
Basic Properties
Compound ID
E3L041929
Internal ID
BDB041929
Molecular formula
C35H35F3N6O3
Molecular weight
644.698000
Exact mass
644.272274
XLogP
4.9221
TPSA
99.5700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
WIVFNRGIGAWWLL-KKYAJHDNSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(CNC/C=C/C(=O)N(C)C)c2)c2cnn(-c3ccccc3)c21
Aliases
BDBM775543 (preferred) BDBM775543 (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:BDBM775543 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775543 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(CNC/C=C/C(=O)N(C)C)c2)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041929/BDB041929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041929/BDB041929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041929/BDB041929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041929/BDB041929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041929/BDB041929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775543 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775543 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1