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BDBM742277

E3L037745
Internal ID: BDB037745
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037745/BDB037745.sdf
Basic Properties
Compound ID
E3L037745
Internal ID
BDB037745
Molecular formula
C29H31F3N6O6S
Molecular weight
648.664000
Exact mass
648.197788
XLogP
2.6324
TPSA
154.7000
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
PWJRGJSBCUHSBG-FUDKSRODSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3CS(=O)(=O)C[C@@H]3C#N)nn(C3CCOCC3)c21
Aliases
BDBM742277 (preferred) BDBM742277 (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:BDBM742277 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742277 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](C2CC2)c2c(C(=O)N3CS(=O)(=O)C[C@@H]3C#N)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037745/BDB037745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037745/BDB037745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037745/BDB037745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037745/BDB037745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037745/BDB037745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742277 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records