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BDBM332001 A mixture of 5-((2R,4S)-4-(2-bromopropan-2-yl)tetrahydrofuran-2-yl)-N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methylisoxazole-3-carboxamide and 5-((2S,4R)-4-(2-bromopropan-2-yl)tetrahydrofuran-2-yl)-N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methylisoxazole-3-carboxamide::US10195181, Example 23

SMILES: Cc1c(noc1[C@@H]1C[C@H](CO1)C(C)(C)Br)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O

InChI Key: InChIKey=LGQRIJXNYHWSQP-WBVHZDCISA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 332001   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM332001
PNG
(A mixture of 5-((2R,4S)-4-(2-bromopropan-2-yl)tetr...)
Show SMILES Cc1c(noc1[C@@H]1C[C@H](CO1)C(C)(C)Br)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |r|
Show InChI InChI=1S/C23H33BrN4O4/c1-13-18(26-32-20(13)17-11-15(12-31-17)23(3,4)24)21(29)25-19-14(2)27(5)28(22(19)30)16-9-7-6-8-10-16/h15-17H,6-12H2,1-5H3,(H,25,29)/t15-,17+/m1/s1
PDB

UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 160n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...

US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair