ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977213

Analogs

41584786

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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)	4.31	13.84	-79.33	3	7	0	81	513.638	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	11.58	-14.93	1	7	0	79	511.622	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	12.35	-59.77	0	7	-1	82	510.614	6	↓ MOL2 SDF SMILES Flexibase

41584714

Analogs

41584715
41584725
41584726
41584729
41584732

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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)	4.28	13.19	-59.34	2	6	1	77	469.561	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	11.64	-46.3	0	6	-1	79	467.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	11.05	-21.38	1	6	0	76	468.553	3	↓ MOL2 SDF SMILES Flexibase

41584715

Analogs

41584726
41584729
41584732
41584734
41584740

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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)	3.99	12.58	-59.76	2	6	1	77	473.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	11.03	-44.4	0	6	-1	79	471.508	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	10.44	-20.9	1	6	0	76	472.516	3	↓ MOL2 SDF SMILES Flexibase

41584716

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)	4.51	13.04	-59.18	2	6	1	77	489.979	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	11.47	-43.97	0	6	-1	79	487.963	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	13.62	-32.86	1	6	0	80	488.971	3	↓ MOL2 SDF SMILES Flexibase

41584717

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)	4.46	12.95	-61.47	2	6	1	77	489.979	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	11.39	-44.05	0	6	-1	79	487.963	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	10.81	-20.65	1	6	0	76	488.971	3	↓ MOL2 SDF SMILES Flexibase

41584718

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)	3.94	12.57	-62.26	2	6	1	77	473.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	11.01	-44.55	0	6	-1	79	471.508	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.42	-21.13	1	6	0	76	472.516	3	↓ MOL2 SDF SMILES Flexibase

41584719

Analogs

41584724
41584725
41584726
41584729
41584730

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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)	3.84	11.89	-61.2	2	7	1	86	485.56	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	10.32	-48.06	0	7	-1	88	483.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	12.47	-36.44	1	7	0	89	484.552	4	↓ MOL2 SDF SMILES Flexibase

41584722

Analogs

41584733
41584738
41584740
41584743
41584747

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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)	3.48	11.75	-63.23	2	8	1	95	515.586	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	10.19	-46.76	0	8	-1	97	513.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	12.33	-36.89	1	8	0	98	514.578	5	↓ MOL2 SDF SMILES Flexibase

41584723

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)	4.57	13.02	-58.6	2	6	1	77	507.969	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	11.45	-46.84	0	6	-1	79	505.953	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	10.88	-22.62	1	6	0	76	506.961	3	↓ MOL2 SDF SMILES Flexibase

41584724

Analogs

41584725
41584726
41584729
41584730
41584732

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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)	3.87	11.19	-62.91	2	8	1	95	515.586	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	9.62	-47.62	0	8	-1	97	513.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.03	-22.95	1	8	0	94	514.578	5	↓ MOL2 SDF SMILES Flexibase

41584725

Analogs

41584730
41584733
41584743
41584719
41584724

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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)	3.87	11.17	-59.36	2	8	1	95	515.586	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	9.6	-51.42	0	8	-1	97	513.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	11.75	-35.47	1	8	0	98	514.578	5	↓ MOL2 SDF SMILES Flexibase

41584726

Analogs

41584729
41584730
41584732
41584733
41584734

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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)	5.34	13.99	-49.22	2	6	1	77	497.615	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.34	12.63	-57.41	0	6	-1	79	495.599	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	11.86	-13.3	1	6	0	76	496.607	4	↓ MOL2 SDF SMILES Flexibase

41584727

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)	3.76	13.23	-66.05	2	9	1	123	500.531	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	11.68	-40.95	0	9	-1	124	498.515	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	11.09	-20.18	1	9	0	122	499.523	4	↓ MOL2 SDF SMILES Flexibase

41584728

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)	4.00	12.7	-58.13	2	8	1	103	513.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	11.35	-61.64	0	8	-1	105	511.554	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	13.48	-55.81	1	8	0	106	512.562	5	↓ MOL2 SDF SMILES Flexibase

41584729

Analogs

41584730
41584732
41584733
41584734
41584737

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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)	4.26	12.76	-61.6	2	7	1	86	499.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.19	-46.4	0	7	-1	88	497.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	10.61	-22.17	1	7	0	85	498.579	5	↓ MOL2 SDF SMILES Flexibase

41584730

Analogs

41584732
41584734
41584741
41584743
41584719

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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)	4.21	12.82	-61.76	2	7	1	86	499.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	11.26	-47.55	0	7	-1	88	497.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	10.68	-22.94	1	7	0	85	498.579	5	↓ MOL2 SDF SMILES Flexibase

41584732

Analogs

41584733
41584734
41584737
41584738
41584740

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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)	3.88	11.84	-60.33	2	7	1	86	485.56	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	10.28	-46.26	0	7	-1	88	483.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	9.7	-21.5	1	7	0	85	484.552	4	↓ MOL2 SDF SMILES Flexibase

41584733

Analogs

41584734
41584737
41584740
41584741
41584714

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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)	3.86	11.81	-57.78	2	7	1	86	485.56	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	10.25	-50.18	0	7	-1	88	483.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	9.67	-24.18	1	7	0	85	484.552	4	↓ MOL2 SDF SMILES Flexibase

41584734

Analogs

41584737
41584738
41584740
41584741
41584714

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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	12.52	-59.4	2	6	1	77	455.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	10.95	-46.28	0	6	-1	79	453.518	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	13.1	-34.09	1	6	0	80	454.526	3	↓ MOL2 SDF SMILES Flexibase

41584735

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)	3.97	12.6	-60.53	2	6	1	77	473.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	11.04	-42.06	0	6	-1	79	471.508	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	10.46	-19.19	1	6	0	76	472.516	3	↓ MOL2 SDF SMILES Flexibase

41584736

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)	4.48	13.05	-59.7	2	6	1	77	489.979	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	11.48	-42.14	0	6	-1	79	487.963	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	10.91	-18.87	1	6	0	76	488.971	3	↓ MOL2 SDF SMILES Flexibase

41584737

Analogs

41584740
41584741
41584729
41584732
41584734

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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	13.18	-59.33	2	6	1	77	469.561	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	11.62	-45.86	0	6	-1	79	467.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	13.76	-33.89	1	6	0	80	468.553	3	↓ MOL2 SDF SMILES Flexibase

41584738

Analogs

41584740
41584741
41584714
41584722
41584726

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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)	4.23	13.08	-59.33	2	6	1	77	469.561	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	11.51	-46.06	0	6	-1	79	467.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	10.94	-21.51	1	6	0	76	468.553	3	↓ MOL2 SDF SMILES Flexibase

41584740

Analogs

41584741
41584714
41584715
41584722
41584726

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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	13.96	-59.08	2	6	1	77	483.588	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	12.4	-46.07	0	6	-1	79	481.572	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	14.55	-33.67	1	6	0	80	482.58	4	↓ MOL2 SDF SMILES Flexibase

41584741

Analogs

41584714
41584715
41584719
41584724

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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)	5.53	14.85	-59.23	2	6	1	77	511.642	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.53	13.27	-46.52	0	6	-1	79	509.626	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.7	-21.24	1	6	0	76	510.634	4	↓ MOL2 SDF SMILES Flexibase

41584742

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)	3.79	12.79	-59.36	2	9	1	123	500.531	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	11.42	-58.59	0	9	-1	124	498.515	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	10.66	-18.02	1	9	0	122	499.523	4	↓ MOL2 SDF SMILES Flexibase

41584743

Analogs

41584747
41584722
41584725
41584719
41584730

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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)	3.65	11.88	-64.44	2	8	1	95	515.586	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	10.32	-46.46	0	8	-1	97	513.57	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	12.46	-37.72	1	8	0	98	514.578	5	↓ MOL2 SDF SMILES Flexibase

41584750

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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	12.47	-50.55	2	7	1	80	498.603	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	11.1	-60.84	0	7	-1	82	496.587	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	10.32	-15.15	1	7	0	79	497.595	4	↓ MOL2 SDF SMILES Flexibase

41584752

Analogs

41584761
41584766
41584774
41584775
20763198

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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)	3.90	12.54	-59.53	2	6	1	77	455.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	10.99	-45.48	0	6	-1	79	453.518	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	10.4	-21.53	1	6	0	76	454.526	3	↓ MOL2 SDF SMILES Flexibase

41584753

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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)	3.62	9.58	-13.78	1	6	0	76	458.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	10.34	-55.89	0	6	-1	79	457.481	3	↓ MOL2 SDF SMILES Flexibase

41584754

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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)	4.13	10.02	-13.16	1	6	0	76	474.944	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	10.78	-55.21	0	6	-1	79	473.936	3	↓ MOL2 SDF SMILES Flexibase

41584755

Analogs

41584763

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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	10.44	-12.46	1	6	0	76	509.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	11.2	-52.53	0	6	-1	79	508.381	3	↓ MOL2 SDF SMILES Flexibase

41584756

Analogs

41584759
41584764

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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)	3.46	11.24	-62.23	2	7	1	86	471.533	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	9.68	-46.89	0	7	-1	88	469.517	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	11.82	-37.05	1	7	0	89	470.525	4	↓ MOL2 SDF SMILES Flexibase

41584758

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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)	4.20	12.35	-59.61	2	6	1	77	493.942	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	10.8	-45.41	0	6	-1	79	491.926	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	12.93	-34.92	1	6	0	80	492.934	3	↓ MOL2 SDF SMILES Flexibase

41584759

Analogs

41584764
41584756

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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)	3.49	10.55	-64.36	2	8	1	95	501.559	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.99	-47.01	0	8	-1	97	499.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	8.4	-23.82	1	8	0	94	500.551	5	↓ MOL2 SDF SMILES Flexibase

41584760

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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)	3.49	10.08	-50.55	2	8	1	95	501.559	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.7	-60.37	0	8	-1	97	499.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	10.84	-49.88	1	8	0	98	500.551	5	↓ MOL2 SDF SMILES Flexibase

41584761

Analogs

41584766
41584774
41584775
20763198
41584752

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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)	4.96	13.35	-50.73	2	6	1	77	483.588	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	11.99	-57.48	0	6	-1	79	481.572	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	14.11	-49.68	1	6	0	80	482.58	4	↓ MOL2 SDF SMILES Flexibase

41584762

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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)	3.39	12.58	-68.44	2	9	1	123	486.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	11.01	-41.04	0	9	-1	124	484.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.43	-21.78	1	9	0	122	485.496	4	↓ MOL2 SDF SMILES Flexibase

41584763

Analogs

41584755

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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)	4.71	12.75	-58.33	2	6	1	77	510.397	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	11.18	-44.44	0	6	-1	79	508.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	13.33	-33.7	1	6	0	80	509.389	3	↓ MOL2 SDF SMILES Flexibase

41584764

Analogs

41584756
41584759

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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)	3.84	12.17	-62.14	2	7	1	86	485.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	10.6	-46.89	0	7	-1	88	483.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	12.75	-36.89	1	7	0	89	484.552	5	↓ MOL2 SDF SMILES Flexibase

41584766

Analogs

41584771
41584774
41584775
20763198
41584752

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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)	3.45	11.86	-59.6	2	6	1	77	441.507	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	10.31	-45.1	0	6	-1	79	439.491	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.72	-21.32	1	6	0	76	440.499	3	↓ MOL2 SDF SMILES Flexibase

41584767

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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)	4.21	12.4	-62.73	2	6	1	77	520.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	10.83	-42.89	0	6	-1	79	518.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	12.97	-35.73	1	6	0	80	519.395	3	↓ MOL2 SDF SMILES Flexibase

41584768

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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)	3.59	11.93	-62.32	2	6	1	77	459.497	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	10.37	-41.72	0	6	-1	79	457.481	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	12.51	-35.03	1	6	0	80	458.489	3	↓ MOL2 SDF SMILES Flexibase

41584769

Analogs

41584778

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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	12.38	-61.42	2	6	1	77	475.952	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	10.83	-41.79	0	6	-1	79	473.936	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.24	-19.96	1	6	0	76	474.944	3	↓ MOL2 SDF SMILES Flexibase

41584770

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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)	4.24	12.5	-61.38	2	6	1	77	520.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	10.93	-41.76	0	6	-1	79	518.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	13.09	-34.36	1	6	0	80	519.395	3	↓ MOL2 SDF SMILES Flexibase

41584771

Analogs

20763198
41584766
11865351

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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)	3.88	12.53	-59.64	2	6	1	77	455.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	10.96	-45.05	0	6	-1	79	453.518	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	13.11	-34.25	1	6	0	80	454.526	3	↓ MOL2 SDF SMILES Flexibase

41584772

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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)	3.85	12.43	-59.64	2	6	1	77	455.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	10.86	-45.2	0	6	-1	79	453.518	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	10.29	-21.53	1	6	0	76	454.526	3	↓ MOL2 SDF SMILES Flexibase

41584774

Analogs

41584775
20763198
41584752
41584761
41584766

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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	12.87	-50.81	2	6	1	77	469.561	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	11.51	-57.46	0	6	-1	79	467.545	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	13.65	-49.68	1	6	0	80	468.553	4	↓ MOL2 SDF SMILES Flexibase

41584775

Analogs

20763198
41584752
41584761
41584766
41584774

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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)	5.16	14.18	-59.32	2	6	1	77	497.615	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	12.62	-45.33	0	6	-1	79	495.599	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	14.76	-33.83	1	6	0	80	496.607	4	↓ MOL2 SDF SMILES Flexibase

41584776

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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)	3.41	10.36	-22.55	1	9	0	122	485.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	10.95	-43.06	0	9	-1	124	484.488	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325146
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 = 325146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325146&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": "325146"        

    });
</script>

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