< Back to small molecule database

BDBM775326

E3L041712
Internal ID: BDB041712
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041712/BDB041712.sdf
Basic Properties
Compound ID
E3L041712
Internal ID
BDB041712
Molecular formula
C32H28F3N5O3
Molecular weight
587.602000
Exact mass
587.214424
XLogP
5.3369
TPSA
87.5400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
QDIGEPAWILNNKQ-WUFINQPMSA-N
SMILES
C=CC(=O)N(C)c1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1
Aliases
BDBM775326 (preferred) N-[(4S,5R)-7-ethyl-4-[2-[methyl(prop-2-enoyl)amino]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775326 (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:BDBM775326 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775326 Open - 10.7270/Q25D8XN1
PubChem CID176758319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N(C)c1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041712/BDB041712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041712/BDB041712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041712/BDB041712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041712/BDB041712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041712/BDB041712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775326 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records