[Table], Metallo-beta Lactamase Inhibitor SAR Table: Rhodanine Scaffold - Probe Reports from the NIH Molecular Libraries Program

Metallo-beta Lactamase Inhibitor SAR Table: Rhodanine Scaffold

Compound Information								Bioassays												Biochemical Assays
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20 (IMP-1)		BL21 (IMP-1)		VIM-2	IMP-1	TEM-1	AmpC	VIM-2 Ki		IMP-1 Ki Assay
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	IC50 (uM)	IC50 (uM)	IC50 (uM)	IC50 (uM)	Ki (nM)	Km (uM)	Ki (nM)	Km (uM)
Probe	SR-03000002555-1		53362017	125264855		TSRI	None	3.125	8X	0.781	32X	>50	2X	50	4X	>50	2X	0.781		0.5481	3.018	>60	>60	ND	ND	ND	ND
Probe ML302 (Sample to NIH)	SR-03000002555-2		53362017	134220672	003940491	TSRI	None	ND		0.391	32X	ND		ND		ND		ND		ND	ND	ND	ND	183 +/− 24	14.8 +/− 3 Mixed mode inhibitor	930 +/− 97	6.4 +/− 1.3 Mixed mode inhibitor
Analog 1	SR-03000002674-1		53495083	126723255	003940492	TSRI	None	1.563		0.781	16X	>50		>50		>50		3.125		ND	ND	ND	ND	ND	ND	ND	ND
Analog 2	SR-03000002704-1		54579799	131269026	003940493	TSRI	None	12.5		0.781	32X	>50	2X	>50	2X	>50		25		ND	ND	ND	ND	ND	ND	ND	ND
Analog 3	SR-03000002705-1		54579797	131269027		TSRI	None	6.25		1.563	16X	>50		50	4X	>50		0.781	8X	ND	ND	ND	ND	ND	ND	ND	ND
Analog 3	SR-03000002705-2		54579797	134220673	003940494	TSRI	None	ND		0.781	32X	ND		ND		ND		ND		ND	ND	ND	ND	ND	ND	ND	ND
Analog 4	SR-03000002672-1		53495082	126723253		TSRI	None	3.125		1.563	16X	>50		>50		>50		0.781		ND	ND	ND	ND	ND	ND	ND	ND
Analog 4	SR-03000002672-2		53495082	134220674	003940495	TSRI	None	ND		1.563	32X	ND		ND		ND		ND		ND	ND	ND	ND	ND	ND	ND	ND
Analog 5	SR-03000002594-1		53384679	125311278		TSRI	None	3.125	8X	1.563	16X	>50		>50	Achievs 2X	>50		1.563		ND	ND	ND	ND	ND	ND	ND	ND
Analog 5	SR-03000002594-2		53384679	134220676	003940496	TSRI	None	ND		0.781	16X	ND		ND		ND		ND		ND	ND	ND	ND	ND	ND	ND	ND

Compound Information								Bioassays										Biochemical Assays
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20	BL21	VIM-2	IMP-1	VIM-2 Ki
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	MIC 4× (μM)	IC50 (uM)	IC50 (uM)	Ki (nM)
Analog 6	SR-03000002441-1		53308605	124767346		TSRI	None	12.5	8X	3.125	32X	>100	2X	>100	2X	>100	3.125	ND	ND	ND
Analog 6 (resynthesized for submission to NIH)	SR-03000002441-2		53308605	134220675	003940497	TSRI	None	ND		3.125	32X	ND		ND		ND	ND	ND	ND	ND
Analog 7 (Purchased)	SR-01000216818-4		1733268	135631809		ChemBridge	5680564											4.55		1.781 +/− 0.384
Analog 7 (resynthesized)	SR-01000216818-6		1733268	123083180		TSRI	None	ND		25	Prepared in 75/25 DMSO/H2O	ND		>100		ND	ND	ND	ND	ND
Analog 7 (purchased for reference)	SR-01000216818-7		1733268	124360376		ChemBridge	5680564	ND		3.125	Prepared in neat DMSO	ND		ND		ND	ND	ND	ND	ND
Analog 7 (resynthesized)	SR-01000216818-8		1733268	124384965	003940498	TSRI	None	6.25	8X	6.25	32X	>100		>100	2X	>100	25	3.98	31.9	ND
Analog 8	SR-03000002375-1		53257035	124398381		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 9	SR-03000002376-1		53257030	124398382		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 10	SR-03000002377-1		53257026	124398383		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND

Compound Information								Bioassays
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20	BL21
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	MIC 4× (μM)
Analog 11	SR-03000002380-1		53257031	124398386		TSRI	None	>100		ND		ND		ND		ND	ND
Analog 12	SR-03000002381-1		53257037	124398404		TSRI	None	12.5	8X	ND		ND		ND		ND	ND
Analog 13	SR-03000002461-1		1382782	125001880		Vitas-M Lab	STL035211	ND		6.25	16X	ND		ND		ND	ND
Analog 14	SR-03000002378-1		53257011	124398384		TSRI	None	6.2	8X	6.25	16X	>100		>100	2X	>100	ND
Analog 15	SR-03000002379-1		53257036	124398385		TSRI	None	12.5		6.25	16X	ND		ND		ND	ND
Analog 16	SR-03000002395-1		53301882	124756530		TSRI	None	>100		ND		ND		ND		ND	ND
Analog 17	SR-03000002396-1		53301881	124756531		TSRI	None	>100		ND		ND		ND		ND	ND
Analog 18	SR-03000002433-1		53308614	124767337		TSRI	None	>100		ND		ND		ND		ND	ND
Analog 19	SR-03000002434-1		53308615	124767338		TSRI	None	>100		ND		ND		ND		ND	ND

Compound Information								Bacterial Assays (Strain and MBL)										Biochemical Assays
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20	BL21	VIM-2	IMP-1	VIM-2 Ki
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	MIC 4× (μM)	IC50 (uM)	IC50 (uM)	Ki (nM)
Analog 20	SR-03000002455-1		2049116	125001873		Innovapharm Ltd.	STT-00175051	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 21	SR-03000002460-1		5724963	125001879		Vitas-M Lab	STL035210	3.13		50		ND		ND		ND	ND	ND	ND	ND
Analog 22	SR-03000002385-1		53301880	124756519		TSRI	None	25		ND		ND		ND		ND	ND	ND	ND	ND
Analog 23	SR-03000002386-1		53301896	124756520		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 24	SR-03000002398-1		53301889	124756533		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 25	SR-03000002447-1		53313357	124807342		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 26	SR-03000002448-1		53313358	124807343		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 27	SR-03000002457-1		17592954	125001875		Vitas-M Lab	STK626562	100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 28	SR-03000002459-1		50739720	125001877		Innovapharm Ltd.	STT-00362432	100		ND		ND		ND		ND	ND	ND	ND	ND
Analog 29	SR-00000009750-1		53308608	124767339		TSRI	None	>100		ND		ND		ND		ND	ND	ND	ND	ND

Compound Information								Bacterial Assays (Strain and MBL)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4× (μM)	Imipenem Potentiation	MIC 4× (μM)	Imipenem Potentiation
Analog 30	SR-03000002382-1		53257017	124398405		TSRI	None	12.5	8X	6.25	16X
Analog 31	SR-03000002383-1		53301893	124756517		TSRI	None	12.5	8X	ND
Analog 32	SR-03000002432-1		53308616	124767336		TSRI	None	>100		ND
Analog 33	SR-03000002374-1		1560458	124384967		TSRI	None	12.5	8X	ND
Analog 34	SR-03000002431-1		53308606	124767335		TSRI	None	12.5	8X	ND
Analog 35	SR-03000002442-1		1280940	124767347		TSRI	None	100		ND
Analog 36	SR-03000002458-1		1908865	125001876		Vitas-M Lab	STK861771	12.5	8X	ND
Analog 37	SR-03000002397-1		53301874	124756532		TSRI	None	>100		ND
Analog 38	SR-03000002454-1		1554607	125001872		Innovapharm Ltd.	STT-00172281	>100		ND
Analog 39	SR-03000002456-1		6226188	125001874		Vitas-M Lab	STK601034	>100		ND

Compound Information								Bacterial Assays (Strain and MBL)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)
Analog 40	SR-03000002462-1		5858470	125001881		Vitas-M Lab	STL035212	100		ND		ND		ND		ND
Analog 41	SR-03000002446-1		53313356	124807341		TSRI	None	>100		ND		ND		ND		ND
Analog 42	SR-03000002451-1		53313350	124807346		TSRI	None	>100		ND		ND		ND		ND
Analog 43	SR-03000002452-1		53338906	125001870		TSRI	None	6.2	8X	12.5	8X	>100		>100		>100
Analog 44	SR-03000002449-1		53313352	124807344		TSRI	None	>100		ND		ND		ND		ND
Analog 45	SR-03000002450-1		53313351	124807345		TSRI	None	>100		ND		ND		ND		ND
Analog 46	SR-03000002480-1		53346521	125011825		TSRI	None	100		ND		ND		ND		ND
Analog 47	SR-03000002481-1		53346520	125011826		TSRI	None	ND		1.563	32X	ND		ND		ND
Analog 48	SR-03000002384-1		53301887	124756518		TSRI	None	6.2	8X	3.125	16X	ND		>100		>100
Analog 49	SR-03000002453-1		53338912	125001871		TSRI	None	6.2	8X	3.125	16X	>100		>100		>100
Analog 50	SR-03000002482-1		53346529	125011827		TSRI	None	3.125	8X	3.125	16X	>50		>50	2X	>50
Analog 51	SR-03000002588-1		53384710	125311272		TSRI	None	12.5	16X	6.25	32X	>50		ND		>50
Analog 52	SR-03000002589-1		53384681	125311273		TSRI	None	ND		3.125		>50		>50		>50
Analog 53	SR-03000002590-1		53384726	125311274		TSRI	None	ND		6.25	32X	>50		>50	2X	>50
Analog 54	SR-03000002591-1		53384676	125311275		TSRI	None	ND		3.125	16X	>50		>50		>50
Analog 55	SR-03000002592-1		53384686	125311276		TSRI	None	ND		25		ND		ND		ND
Analog 56	SR-03000002593-1		53384728	125311277		TSRI	None	ND		>50	2X	ND		ND		ND
Analog 57	SR-03000002737-1		54669692	131465571		TSRI	None	ND		25	8X	ND		ND		ND
Analog 58	SR-03000002373-1		1201205	124384966		TSRI	None	3.125	8X	12.5	16X	>100		>100		>100
Analog 59	SR-03000002519-1		1205102	125258648		TSRI	None	ND		>50	2X	ND		ND		ND

Compound Information								Bacterial Assays (Strain and MBL)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation
Analog 60	SR-03000002520-1		1201114	125258649		TSRI	None	ND		>50	2X
Analog 61	SR-03000002521-1		1622325	125258651		TSRI	None	ND		>50	2X
Analog 62	SR-03000002522-1		13337884	125258652		TSRI	None	ND		>50	2X
Analog 63	SR-03000002523-1		1201949	125258653		TSRI	None	ND		>50
Analog 64	SR-03000002524-1		1201311	125258654		TSRI	None	ND		>50
Analog 65	SR-03000002525-1		5943467	125258655		TSRI	None	ND		>50
Analog 66	SR-03000002526-1		53356622	125258656		TSRI	None	ND		>50
Analog 67	SR-03000002527-1		53356627	125258657		TSRI	None	ND		>50	2X
Analog 68	SR-03000002528-1		53356652	125258658		TSRI	None	ND		>50	2X
Analog 69	SR-03000002529-1		53356632	125258660		TSRI	None	ND		6.25	16X

Compound Information								Bacterial Assays (Strain and MBL)
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	BL21 (VIM-2)		YMC07/B3323 (VIM-2)		BAA-2146 (NDM-1)		PA641 (VIM-2)		KN20
Compound	SR-Number	Structure	CID	SID	MLS	Vendor	Vendor Catalog ID	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)	Imipenem Potentiation	MIC 4x (μM)
Analog 70	SR-03000002530-1		53356630	125258661		TSRI	None	ND		6.25	16X	ND		ND		ND
Analog 71	SR-03000002531-1		53356624	125258662		TSRI	None	ND		6.25	8X	ND		ND		ND
Analog 72	SR-03000002586-1		53384688	125311270		TSRI	None	25	8X	25	2x	>50		ND		>50
Analog 73	SR-01000199849-2		1381767	125258650		TSRI	None	ND		>50		ND		ND		ND
Analog 74	SR-01000214156-2		1201186	125258659		TSRI	None	ND		>50	2X	ND		ND		ND
Analog 75	SR-01000686826-3		1594367	125001878		Vitas-M Lab	STK994030	50		ND		ND		ND		ND
Analog 76	SR-01000699784-2		1553748	125001882		Vitas-M Lab	STL035275	100		ND		ND		ND		ND
Analog 77	SR-03000002543-1		53361995	125264843		TSRI	None	ND		50	4X	ND		ND		ND
Analog 78	SR-03000002544-1		53361997	125264844		TSRI	None	ND		>50		ND		ND		ND
Analog 79	SR-03000002545-1		53362020	125264845		TSRI	None	ND		>50		ND		ND		ND
Analog 80	SR-03000002546-1		53362005	125264846		TSRI	None	ND		>50		ND		ND		ND
Analog 81	SR-03000002547-1		53362003	125264847		TSRI	None	ND		50	2X	ND		ND		ND
Analog 82	SR-03000002548-1		53362016	125264848		TSRI	None	ND		25	4X	ND		ND		ND
Analog 83	SR-03000002549-1		53362008	125264849		TSRI	None	ND		50	4X	ND		ND		ND
Analog 84	SR-03000002550-1		53362009	125264850		TSRI	None	ND		>50		ND		ND		ND
Analog 85	SR-03000002551-1		53362004	125264851		TSRI	None	ND		50	2X	ND		ND		ND
Analog 86	SR-03000002552-1		53362006	125264852		TSRI	None	ND		50	2X	ND		ND		ND
Analog 87	SR-03000002553-1		53362014	125264853		TSRI	None	ND		25	4X	ND		ND		ND
Analog 88	SR-03000002554-1		53362019	125264854		TSRI	None	12.5		3.125	32X	>50	2X	>50		>50
Analog 89	SR-03000002556-1		53362002	125264856		TSRI	None	1.563	8X	3.125	32X	>50	2X	50	4X	>50
Analog 90	SR-03000002557-1		53362007	125264857		TSRI	None	0.781	8X	3.125	16X	>50	2X	>50	2X	>50
Analog 91	SR-03000002587-1		53384696	125311271		TSRI	None	25	8X	3.125	2X	>50	2X	>50		>50
Analog 92	SR-03000002673-1		53495084	126723254		TSRI	None	ND		3.125	16X	>50		>50		>50
Analog 93	SR-03000002706-1		54579793	131269028		TSRI	None	ND		6.25	16X	ND		ND		ND
Analog 94	SR-03000002707-1		54579790	131269029		TSRI	None	ND		>50		ND		ND		ND
Analog 95	SR-03000002806-1		56596523	134228483		TSRI	None	ND		1.563	32X	ND		ND		ND
Analog 96	SR-03000002807-1		56596515	134228484		TSRI	None	ND		1.563	32X	ND		ND		ND
Analog 97	SR-03000002808-1		56596526	134228485		TSRI	None	ND		1.563	32X	ND		ND		ND