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BDBM775541

E3L041927
Internal ID: BDB041927
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041927/BDB041927.sdf
Basic Properties
Compound ID
E3L041927
Internal ID
BDB041927
Molecular formula
C30H25F3N8O3
Molecular weight
602.577000
Exact mass
602.200171
XLogP
3.5737
TPSA
137.1100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
PLFIULPWTQDMAU-RPWUZVMVSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2nccc(C(F)(F)F)n2)[C@H](c2cccc(C(=O)N(C)CC#N)c2)c2cnn(-c3ccccc3)c21
Aliases
BDBM775541 (preferred) N-[(4R,5S)-4-[3-[cyanomethyl(methyl)carbamoyl]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (source_name) BDBM775541 (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:BDBM775541 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775541 Open - 10.7270/Q25D8XN1
PubChem CID176758181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2nccc(C(F)(F)F)n2)[C@H](c2cccc(C(=O)N(C)CC#N)c2)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041927/BDB041927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041927/BDB041927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041927/BDB041927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041927/BDB041927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041927/BDB041927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775541 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records