ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

59415098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17- (2R,3R)-2-[[2-[(Z)-[(8R,9R,10R,1…

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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)	2.48	10.28	-63.81	2	7	-1	111	473.634	7	↓ MOL2 SDF SMILES Flexibase

59415100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17- (2R,3S)-2-[[2-[(Z)-[(8R,9R,10R,1…

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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)	2.48	10.48	-63.3	2	7	-1	111	473.634	7	↓ MOL2 SDF SMILES Flexibase

59415102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17- (2S,3R)-2-[[2-[(Z)-[(8R,9R,10R,1…

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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)	2.48	10.46	-65.48	2	7	-1	111	473.634	7	↓ MOL2 SDF SMILES Flexibase

59415104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17- (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,1…

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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)	2.48	10.21	-65.29	2	7	-1	111	473.634	7	↓ MOL2 SDF SMILES Flexibase

59415133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14 (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8…

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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)	1.67	9.29	-59.85	3	8	-1	131	523.65	7	↓ MOL2 SDF SMILES Flexibase

59415135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14 (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8…

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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)	1.67	9.16	-59.91	3	8	-1	131	523.65	7	↓ MOL2 SDF SMILES Flexibase

59415139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14 (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8…

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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)	1.67	9.12	-59.98	3	8	-1	131	523.65	7	↓ MOL2 SDF SMILES Flexibase

59415141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14 (2S,3S)-3-hydroxy-2-[[2-[(Z)-[(8…

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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)	1.67	9.1	-60.82	3	8	-1	131	523.65	7	↓ MOL2 SDF SMILES Flexibase

59415157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,…

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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)	4.95	14.55	-62.53	1	7	-1	108	519.662	7	↓ MOL2 SDF SMILES Flexibase

59415159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,…

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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)	4.95	14.42	-58.84	1	7	-1	108	519.662	7	↓ MOL2 SDF SMILES Flexibase

59415161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,…

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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)	4.95	14.9	-61.04	1	7	-1	108	519.662	7	↓ MOL2 SDF SMILES Flexibase

59415164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,…

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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)	4.95	14.84	-59.18	1	7	-1	108	519.662	7	↓ MOL2 SDF SMILES Flexibase

59415178

Analogs

8917698

Draw Identity 99% 90% 80% 70%

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)	2.89	8.52	-21.79	2	8	0	109	512.647	5	↓ MOL2 SDF SMILES Flexibase

59415180

Analogs

8917698

Draw Identity 99% 90% 80% 70%

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)	2.89	8.52	-21.21	2	8	0	109	512.647	5	↓ MOL2 SDF SMILES Flexibase

59415181

Analogs

8917698

Draw Identity 99% 90% 80% 70%

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)	2.89	8.52	-21	2	8	0	109	512.647	5	↓ MOL2 SDF SMILES Flexibase

59415183

Analogs

8917698

Draw Identity 99% 90% 80% 70%

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)	2.89	8.52	-21.95	2	8	0	109	512.647	5	↓ MOL2 SDF SMILES Flexibase

59415185

Analogs

8917713
8917714
8917715
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14R,17R)-…

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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)	4.93	13.1	-17.7	1	5	0	68	482.69	6	↓ MOL2 SDF SMILES Flexibase

59415187

Analogs

8917713
8917714
8917715
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14R,17S)-…

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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)	4.93	12.98	-15.03	1	5	0	68	482.69	6	↓ MOL2 SDF SMILES Flexibase

59415189

Analogs

8917713
8917714
8917715
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14S,17R)-…

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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)	4.93	13.44	-16.27	1	5	0	68	482.69	6	↓ MOL2 SDF SMILES Flexibase

59415192

Analogs

8917713
8917714
8917715
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14S,17S)-…

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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)	4.93	13.43	-15.59	1	5	0	68	482.69	6	↓ MOL2 SDF SMILES Flexibase

59415215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(E)-[(8S,9R,10R,13S,14R,17R)-…

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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)	3.67	12.79	-46.01	3	7	1	98	481.661	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.3	-20.35	2	7	0	96	480.653	7	↓ MOL2 SDF SMILES Flexibase

59415218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(E)-[(8S,9R,10R,13S,14R,17S)-…

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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)	3.67	12.67	-47.97	3	7	1	98	481.661	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.18	-21.22	2	7	0	96	480.653	7	↓ MOL2 SDF SMILES Flexibase

59415220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(E)-[(8S,9R,10R,13S,14S,17R)-…

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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)	3.67	13.14	-46.97	3	7	1	98	481.661	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.65	-21.84	2	7	0	96	480.653	7	↓ MOL2 SDF SMILES Flexibase

59415222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(E)-[(8S,9R,10R,13S,14S,17S)-…

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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)	3.67	13.07	-47.82	3	7	1	98	481.661	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.59	-21.1	2	7	0	96	480.653	7	↓ MOL2 SDF SMILES Flexibase

59415235

Analogs

8917983
8917984
8918579
8918580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11 2-[(E)-[(8R,9S,10R,11R,13S,14S,1…

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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)	1.56	4.12	-19.69	4	9	0	141	525.646	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	4.58	-51.47	5	9	1	143	526.654	7	↓ MOL2 SDF SMILES Flexibase

59415237

Analogs

8917983
8917984
8918579
8918580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11 2-[(E)-[(8S,9S,10R,11R,13S,14S,1…

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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)	1.56	4.17	-20.56	4	9	0	141	525.646	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	4.63	-52.16	5	9	1	143	526.654	7	↓ MOL2 SDF SMILES Flexibase

60320446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(Z)-[(8R,9R,10S,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2R)-2-[[2-[(Z)-[(8R,9R,10S,13S,…

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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)	2.12	11.12	-64.62	2	8	-1	128	515.671	8	↓ MOL2 SDF SMILES Flexibase

60320448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(Z)-[(8R,9R,10S,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2S)-2-[[2-[(Z)-[(8R,9R,10S,13S,…

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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)	2.12	11.04	-65.67	2	8	-1	128	515.671	8	↓ MOL2 SDF SMILES Flexibase

60320451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2R)-2-[[2-[(Z)-[(8R,9R,10R,13S,…

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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)	2.12	11.56	-65.74	2	8	-1	128	515.671	8	↓ MOL2 SDF SMILES Flexibase

60320452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,…

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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)	2.12	11.44	-67.39	2	8	-1	128	515.671	8	↓ MOL2 SDF SMILES Flexibase

60320454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-[(Z)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 5-[[2-[(Z)-[(8R,9R,10S,13S,14R,1…

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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)	2.98	10.3	-59.92	2	8	-1	128	501.644	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.33	-22.49	3	8	0	125	502.652	9	↓ MOL2 SDF SMILES Flexibase

60320457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-[(Z)-[(8R,9R,10S,13S,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 5-[[2-[(Z)-[(8R,9R,10S,13S,14R,1…

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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)	2.98	10.32	-59.77	2	8	-1	128	501.644	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.35	-22	3	8	0	125	502.652	9	↓ MOL2 SDF SMILES Flexibase

60320459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-[(Z)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 5-[[2-[(Z)-[(8R,9R,10S,13S,14S,1…

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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)	2.98	10.02	-59.46	2	8	-1	128	501.644	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.04	-22.16	3	8	0	125	502.652	9	↓ MOL2 SDF SMILES Flexibase

60320462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-[(Z)-[(8R,9R,10S,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 5-[[2-[(Z)-[(8R,9R,10S,13S,14S,1…

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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)	2.98	10.33	-59.47	2	8	-1	128	501.644	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.35	-21.76	3	8	0	125	502.652	9	↓ MOL2 SDF SMILES Flexibase

60320478

Analogs

8919137
8919140
8919145

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(E)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2R)-2-[[2-[(E)-[(8R,9R,10S,13S,…

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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)	3.52	12	-63.47	2	8	-1	128	535.661	7	↓ MOL2 SDF SMILES Flexibase

60320480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(E)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,1 (2R)-2-[[2-[(E)-[(8R,9R,10S,13S,…

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Activity (Go SEA)

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)	3.52	11.78	-63.35	2	8	-1	128	535.661	7	↓ MOL2 SDF SMILES Flexibase

60320484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(Z)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 2-[[2-[(Z)-[(8R,9R,10S,13S,14R,1…

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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)	1.02	8.03	-51.45	2	8	-1	128	459.563	6	↓ MOL2 SDF SMILES Flexibase

60320485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(Z)-[(8R,9R,10S,13S,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 2-[[2-[(Z)-[(8R,9R,10S,13S,14R,1…

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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)	1.02	8.04	-51.51	2	8	-1	128	459.563	6	↓ MOL2 SDF SMILES Flexibase

60320487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(Z)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 2-[[2-[(Z)-[(8R,9R,10S,13S,14S,1…

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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)	1.02	7.81	-51.02	2	8	-1	128	459.563	6	↓ MOL2 SDF SMILES Flexibase

60320488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(Z)-[(8R,9R,10S,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-dec 2-[[2-[(Z)-[(8R,9R,10S,13S,14S,1…

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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)	1.02	8.07	-51.22	2	8	-1	128	459.563	6	↓ MOL2 SDF SMILES Flexibase

60320501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14R,17R)-…

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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)	4.02	8.93	-17.62	3	7	0	108	522.686	7	↓ MOL2 SDF SMILES Flexibase

60320504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14S,17R)-…

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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)	4.02	8.71	-17.49	3	7	0	108	522.686	7	↓ MOL2 SDF SMILES Flexibase

60320524

Analogs

35805431
9165581
9165590

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R)-2-[[2-[(Z)-[(8R,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15, (2R)-2-[[(2R)-2-[[2-[(Z)-[(8R,9R…

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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)	2.23	10.23	-55.92	3	9	-1	140	544.713	10	↓ MOL2 SDF SMILES Flexibase

60320527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15, (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9R…

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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)	2.23	10.29	-59.03	3	9	-1	140	544.713	10	↓ MOL2 SDF SMILES Flexibase

60320530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2S)-2-[[2-[(Z)-[(8R,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15, (2R)-2-[[(2S)-2-[[2-[(Z)-[(8R,9R…

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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)	2.23	10.23	-59.02	3	9	-1	140	544.713	10	↓ MOL2 SDF SMILES Flexibase

60320532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-2-[[2-[(Z)-[(8R,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15, (2S)-2-[[(2S)-2-[[2-[(Z)-[(8R,9R…

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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)	2.23	10.29	-55.46	3	9	-1	140	544.713	10	↓ MOL2 SDF SMILES Flexibase

60320547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14R,17R)-…

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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)	2.92	9.17	-15.79	2	7	0	101	493.648	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.63	-43.85	3	7	1	102	494.656	6	↓ MOL2 SDF SMILES Flexibase

60320550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14R,17S)-…

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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)	2.92	9.19	-15.89	2	7	0	101	493.648	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.65	-42.92	3	7	1	102	494.656	6	↓ MOL2 SDF SMILES Flexibase

60320553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14S,17R)-…

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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)	2.92	8.95	-15.6	2	7	0	101	493.648	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.35	-43.61	3	7	1	102	494.656	6	↓ MOL2 SDF SMILES Flexibase

60320555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14S,17S)-…

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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)	2.92	9.22	-16.26	2	7	0	101	493.648	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.65	-43.11	3	7	1	102	494.656	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4444
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 = 4444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4444&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": "4444"        

    });
</script>

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