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BDBM775454

E3L041840
Internal ID: BDB041840
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041840/BDB041840.sdf
Basic Properties
Compound ID
E3L041840
Internal ID
BDB041840
Molecular formula
C31H25F3N6O2
Molecular weight
570.575000
Exact mass
570.199109
XLogP
4.9848
TPSA
94.2600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
HLGTVUXTDADADV-SXOMAYOGSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc3c2CN(C#N)C3)c2cnn(-c3ccccc3)c21
Aliases
BDBM775454 (preferred) N-[(4R,5S)-4-(2-cyano-1,3-dihydroisoindol-4-yl)-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775454 (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:BDBM775454 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775454 Open - 10.7270/Q25D8XN1
PubChem CID176327609 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](c2cccc3c2CN(C#N)C3)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041840/BDB041840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041840/BDB041840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041840/BDB041840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041840/BDB041840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041840/BDB041840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775454 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records