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BDBM775408

E3L041794
Internal ID: BDB041794
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041794/BDB041794.sdf
Basic Properties
Compound ID
E3L041794
Internal ID
BDB041794
Molecular formula
C33H33F3N8O3
Molecular weight
646.674000
Exact mass
646.262772
XLogP
4.3509
TPSA
117.3900
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
HUSDQDBOYWNEEA-IZLXSDGUSA-N
SMILES
CCN1CC=C(C(=O)Nc2cccc([C@@H]3c4c(C)nn(-c5ccccc5)c4N(CC)C(=O)[C@H]3NC(=O)c3ccn(C(F)(F)F)n3)c2)C1
Aliases
BDBM775408 (preferred) BDBM775408 (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:BDBM775408 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775408 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC=C(C(=O)Nc2cccc([C@@H]3c4c(C)nn(-c5ccccc5)c4N(CC)C(=O)[C@H]3NC(=O)c3ccn(C(F)(F)F)n3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041794/BDB041794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041794/BDB041794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041794/BDB041794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041794/BDB041794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041794/BDB041794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775408 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775408 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 1