< Back to small molecule database

BDBM775362

E3L041748
Internal ID: BDB041748
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041748/BDB041748.sdf
Basic Properties
Compound ID
E3L041748
Internal ID
BDB041748
Molecular formula
C35H33F3N6O3
Molecular weight
642.682000
Exact mass
642.256624
XLogP
5.0000
TPSA
99.5700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
47 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
GSPAASOKNQCOIE-IOWSJCHKSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)C#CCN(C)C)c2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM775362 (preferred) N-[(4S,5R)-4-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775362 (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:BDBM775362 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775362 Open - 10.7270/Q25D8XN1
PubChem CID176758137 Open -
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#CCN(C)C)c2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041748/BDB041748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041748/BDB041748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041748/BDB041748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041748/BDB041748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041748/BDB041748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775362 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records