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BDBM775248

E3L041634
Internal ID: BDB041634
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041634/BDB041634.sdf
Basic Properties
Compound ID
E3L041634
Internal ID
BDB041634
Molecular formula
C33H28F3N5O3
Molecular weight
599.613000
Exact mass
599.214424
XLogP
5.4583
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
IC50 < 3000.00000000 nM
2 activity record(s) imported
InChIKey
YYGHZXBUXMOOEO-VMPREFPWSA-N
SMILES
CC#CC(=O)Nc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
Aliases
BDBM775248 (preferred) N-[(4S,5S)-4-[3-(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) BDBM775248 (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:BDBM775248 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775248 Open - 10.7270/Q25D8XN1
PubChem CID176758254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CC(=O)Nc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041634/BDB041634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041634/BDB041634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041634/BDB041634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041634/BDB041634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041634/BDB041634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775248 IC50 <3000 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records