ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41585819

Analogs

41585833
41585837
41585840
41585841
41585842

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10.4	-34.4	2	6	1	71	442.539	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	10.82	-44.65	0	6	-1	73	440.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	11.16	-51.74	1	6	0	74	441.531	4	↓ MOL2 SDF SMILES Flexibase

41585820

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.79	-34.33	2	6	1	71	446.502	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	10.21	-43.62	0	6	-1	73	444.486	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	10.55	-50.12	1	6	0	74	445.494	4	↓ MOL2 SDF SMILES Flexibase

41585821

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.67	10.24	-33.87	2	6	1	71	462.957	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	10.66	-42.98	0	6	-1	73	460.941	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	11	-49.63	1	6	0	74	461.949	4	↓ MOL2 SDF SMILES Flexibase

41585822

Analogs

41585836

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.28	10.67	-33.73	2	6	1	71	497.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	11.05	-39.39	0	6	-1	73	495.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	11.44	-47.63	1	6	0	74	496.394	4	↓ MOL2 SDF SMILES Flexibase

41585823

Analogs

41585836

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.63	10.16	-35.26	2	6	1	71	462.957	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.54	-42.15	0	6	-1	73	460.941	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.93	-50.83	1	6	0	74	461.949	4	↓ MOL2 SDF SMILES Flexibase

41585824

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	9.77	-35.99	2	6	1	71	446.502	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	10.15	-42.64	0	6	-1	73	444.486	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.54	-51.46	1	6	0	74	445.494	4	↓ MOL2 SDF SMILES Flexibase

41585825

Analogs

41585831
41585838

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	9.1	-35.92	2	7	1	80	458.538	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.47	-45.62	0	7	-1	82	456.522	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.86	-53.37	1	7	0	83	457.53	5	↓ MOL2 SDF SMILES Flexibase

41585828

Analogs

41585829
41585841

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.23	-40.94	2	8	1	90	488.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	9.48	-44.73	0	8	-1	91	486.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.82	-51.64	1	8	0	92	487.556	6	↓ MOL2 SDF SMILES Flexibase

41585829

Analogs

41585841
41585828

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.75	-41.99	2	9	1	99	518.59	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.16	-47	0	9	-1	100	516.574	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	9.51	-56.97	1	9	0	102	517.582	7	↓ MOL2 SDF SMILES Flexibase

41585830

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.21	-36.41	2	6	1	71	480.947	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	10.66	-45.5	0	6	-1	73	478.931	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	10.98	-54.56	1	6	0	74	479.939	4	↓ MOL2 SDF SMILES Flexibase

41585831

Analogs

41585838
41585825

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	8.39	-36.71	2	8	1	90	488.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.77	-45.26	0	8	-1	91	486.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.15	-53.34	1	8	0	92	487.556	6	↓ MOL2 SDF SMILES Flexibase

41585832

Analogs

41585843

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	8.38	-36.15	2	8	1	90	488.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.76	-48.37	0	8	-1	91	486.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.15	-55.11	1	8	0	92	487.556	6	↓ MOL2 SDF SMILES Flexibase

41585833

Analogs

41585837
41585840
41585842
41585851
41585852

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.51	11.51	-34.18	2	6	1	71	470.593	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	11.93	-44.42	0	6	-1	73	468.577	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	12.27	-51.34	1	6	0	74	469.585	5	↓ MOL2 SDF SMILES Flexibase

41585834

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	10.42	-40.44	2	9	1	117	473.509	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	10.85	-41.31	0	9	-1	118	471.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	11.19	-52.4	1	9	0	120	472.501	5	↓ MOL2 SDF SMILES Flexibase

41585835

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	10.22	-41.29	2	8	1	97	486.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	10.65	-47.15	0	8	-1	99	484.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.99	-57.26	1	8	0	100	485.54	6	↓ MOL2 SDF SMILES Flexibase

41585836

Analogs

41585822
41585823

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.26	10.6	-35.34	2	6	1	71	497.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	11.04	-44.03	0	6	-1	73	495.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	11.36	-53.14	1	6	0	74	496.394	4	↓ MOL2 SDF SMILES Flexibase

41585837

Analogs

41585840
41585841
41585842
41585849
41585851

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	9.96	-35.91	2	7	1	80	472.565	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	10.39	-44.53	0	7	-1	82	470.549	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	10.73	-52.45	1	7	0	83	471.557	6	↓ MOL2 SDF SMILES Flexibase

41585838

Analogs

41585825
41585831

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	9.91	-36.94	2	7	1	80	472.565	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	10.45	-45.54	0	7	-1	82	470.549	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	10.68	-54.05	1	7	0	83	471.557	6	↓ MOL2 SDF SMILES Flexibase

41585840

Analogs

41585841
41585842
41585849
41585851
41585852

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	9.03	-36.08	2	7	1	80	458.538	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	9.46	-44.8	0	7	-1	82	456.522	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.8	-52.5	1	7	0	83	457.53	5	↓ MOL2 SDF SMILES Flexibase

41585841

Analogs

41585842
41585851
41585829
41585828
41585837

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	9.02	-34.52	2	7	1	80	458.538	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.44	-47.96	0	7	-1	82	456.522	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.78	-53.09	1	7	0	83	457.53	5	↓ MOL2 SDF SMILES Flexibase

41585842

Analogs

41585849
41585851
41585852
41585860
41585819

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	9.72	-34.25	2	6	1	71	428.512	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	10.14	-44.41	0	6	-1	73	426.496	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	10.48	-51.39	1	6	0	74	427.504	4	↓ MOL2 SDF SMILES Flexibase

41585843

Analogs

41585856
41585857
41585832

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.23	-37.28	2	9	1	99	518.59	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.65	-47.41	0	9	-1	100	516.574	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	9	-52.8	1	9	0	102	517.582	7	↓ MOL2 SDF SMILES Flexibase

41585844

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	10.25	-35.23	2	6	1	71	507.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	10.63	-41.87	0	6	-1	73	505.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.01	-50.57	1	6	0	74	506.4	4	↓ MOL2 SDF SMILES Flexibase

41585845

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	9.78	-35.63	2	6	1	71	446.502	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	10.21	-41.41	0	6	-1	73	444.486	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	10.55	-50.27	1	6	0	74	445.494	4	↓ MOL2 SDF SMILES Flexibase

41585846

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	10.23	-35.04	2	6	1	71	462.957	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	10.66	-41.46	0	6	-1	73	460.941	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	11	-50.02	1	6	0	74	461.949	4	↓ MOL2 SDF SMILES Flexibase

41585847

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	10.34	-34.95	2	6	1	71	507.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	10.76	-41.38	0	6	-1	73	505.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	11.1	-49.95	1	6	0	74	506.4	4	↓ MOL2 SDF SMILES Flexibase

41585848

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	10.39	-34.17	2	6	1	71	442.539	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	10.81	-44.09	0	6	-1	73	440.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	11.15	-51.36	1	6	0	74	441.531	4	↓ MOL2 SDF SMILES Flexibase

41585849

Analogs

41585851
41585819
41585837
41585842

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	10.14	-34.84	2	6	1	71	442.539	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	10.71	-44.33	0	6	-1	73	440.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	10.91	-51.65	1	6	0	74	441.531	4	↓ MOL2 SDF SMILES Flexibase

41585851

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41585852
41585860
41585819
41585833
41585837

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	11.17	-34.31	2	6	1	71	456.566	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	11.59	-44.54	0	6	-1	73	454.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	11.93	-51.65	1	6	0	74	455.558	5	↓ MOL2 SDF SMILES Flexibase

41585852

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41585819
41585833
41585837

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.70	11.91	-34.11	2	6	1	71	484.62	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.70	12.33	-44.54	0	6	-1	73	482.604	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.70	12.67	-51.46	1	6	0	74	483.612	5	↓ MOL2 SDF SMILES Flexibase

41585853

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	10.3	-40.32	2	9	1	117	473.509	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	10.72	-44.1	0	9	-1	118	471.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	11.07	-53.71	1	9	0	120	472.501	5	↓ MOL2 SDF SMILES Flexibase

41585854

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	10.34	-33.69	2	6	1	71	507.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	10.77	-42.79	0	6	-1	73	505.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	11.11	-49.36	1	6	0	74	506.4	4	↓ MOL2 SDF SMILES Flexibase

41585855

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.28	10.98	-37.06	2	6	1	71	497.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	11.23	-39.77	0	6	-1	73	495.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	11.57	-46.42	1	6	0	74	496.394	4	↓ MOL2 SDF SMILES Flexibase

41585856

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41585857
41585843

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	9.09	-37.05	2	8	1	90	488.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	9.47	-43.95	0	8	-1	91	486.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.85	-52.27	1	8	0	92	487.556	6	↓ MOL2 SDF SMILES Flexibase

41585857

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41585843
41585856

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	9.03	-38.29	2	9	1	99	518.59	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.41	-43.63	0	9	-1	100	516.574	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	9.79	-52.64	1	9	0	102	517.582	7	↓ MOL2 SDF SMILES Flexibase

41585869

Analogs

41585870

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	9.99	-36.36	2	7	1	74	471.581	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	10.39	-47.19	0	7	-1	76	469.565	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	10.73	-54.95	1	7	0	77	470.573	5	↓ MOL2 SDF SMILES Flexibase

41585870

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41585869

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	12	-91.54	3	7	0	75	500.643	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	12.3	-47.09	0	7	-1	76	497.619	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	11.54	-11.24	1	7	0	73	498.627	7	↓ MOL2 SDF SMILES Flexibase

41585872

Analogs

41585890
41585893
41585895
41585905

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	9.75	-34.56	2	6	1	71	428.512	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	10.17	-43.73	0	6	-1	73	426.496	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	11.95	-105.52	3	6	2	72	429.52	4	↓ MOL2 SDF SMILES Flexibase

41585873

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	9.41	-36.96	2	6	1	71	432.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.7	-41.35	0	6	-1	73	430.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.11	-11.55	1	6	0	70	431.467	4	↓ MOL2 SDF SMILES Flexibase

41585874

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.85	-36.5	2	6	1	71	448.93	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	10.15	-40.87	0	6	-1	73	446.914	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	12.12	-106.69	3	6	2	72	449.938	4	↓ MOL2 SDF SMILES Flexibase

41585875

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	10.3	-37.66	2	6	1	71	483.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	10.54	-38	0	6	-1	73	481.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	12.54	-114	3	6	2	72	484.383	4	↓ MOL2 SDF SMILES Flexibase

41585876

Analogs

41585889

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	9.4	-37.11	2	6	1	71	448.93	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	9.94	-41.27	0	6	-1	73	446.914	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.18	-9.61	1	6	0	70	447.922	4	↓ MOL2 SDF SMILES Flexibase

41585877

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	9.01	-37.86	2	6	1	71	432.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	9.56	-41.82	0	6	-1	73	430.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.21	-113.12	3	6	2	72	433.483	4	↓ MOL2 SDF SMILES Flexibase

41585878

Analogs

41585891

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.34	-37.29	2	7	1	80	444.511	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.88	-44.74	0	7	-1	82	442.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	10.53	-109.63	3	7	2	81	445.519	5	↓ MOL2 SDF SMILES Flexibase

41585881

Analogs

41585882

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	8.57	-41.05	2	8	1	90	474.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	8.83	-43.91	0	8	-1	91	472.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	10.83	-114.96	3	8	2	91	475.545	6	↓ MOL2 SDF SMILES Flexibase

41585882

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41585894
41585881

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.1	-42.05	2	9	1	99	504.563	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	8.52	-46.16	0	9	-1	100	502.547	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.76	-15.25	1	9	0	98	503.555	7	↓ MOL2 SDF SMILES Flexibase

41585883

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	9.83	-38.87	2	6	1	71	466.92	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	10.1	-43.92	0	6	-1	73	464.904	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	12.09	-105.07	3	6	2	72	467.928	4	↓ MOL2 SDF SMILES Flexibase

41585884

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41585891

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.64	-38.84	2	8	1	90	474.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.2	-44.22	0	8	-1	91	472.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	9.84	-113.23	3	8	2	91	475.545	6	↓ MOL2 SDF SMILES Flexibase

41585885

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41585896

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.59	-36.52	2	8	1	90	474.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8	-47.82	0	8	-1	91	472.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.24	-13.42	1	8	0	88	473.529	6	↓ MOL2 SDF SMILES Flexibase

41585886

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41585906

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	10.86	-35.72	2	6	1	71	456.566	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.13	11.29	-43.93	0	6	-1	73	454.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	13.08	-104.54	3	6	2	72	457.574	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 550326
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 550326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550326&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "550326"        

    });
</script>

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