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SMILES: CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12

InChI Key: InChIKey=QXESRVIOJICIGF-GURMABIDSA-N

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476061   
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
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM476061
PNG
(US10865208, Compound I-118 | {(2R,3R,4S,5R)-5-[4-a...)
Show SMILES CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C14H21FN6O5S2/c1-14(2,3)27-12-7-10(16)18-5-19-11(7)21(20-12)13-8(15)9(22)6(26-13)4-25-28(17,23)24/h5-6,8-9,13,22H,4H2,1-3H3,(H2,16,18,19)(H2,17,23,24)/t6-,8+,9-,13-/m1/s1
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US Patent
n/an/a<20n/an/an/an/an/an/a



MILLENNIUM PHARMACEUTICALS, INC.

US Patent


Assay Description
The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM ...

US Patent US10865208 (2020)


BindingDB Entry DOI: 10.7270/Q23B6366
More data for this
Ligand-Target Pair