ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36108839

Analogs

8868075
8868079

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-acetoxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15 [1-[(3S,8R,9R,10R,13S,14R,16R,17…

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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)	6.06	15.45	-16.44	0	8	0	111	488.625	8	↓ MOL2 SDF SMILES Flexibase

36108840

Analogs

8868075
8868079

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3S,8R,9R,10R,13S,14R,16R,17S)-3-acetoxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15 [1-[(3S,8R,9R,10R,13S,14R,16R,17…

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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)	6.06	15.69	-17.11	0	8	0	111	488.625	8	↓ MOL2 SDF SMILES Flexibase

36126820

Analogs

26490679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 2-[(3R,8S,9R,10R,13S,14R,17S)-17…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	250	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 10μM

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)	5.83	14.95	-38.31	4	4	1	69	448.675	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.96	14.94	-37.69	4	4	1	67	448.675	5	↓ MOL2 SDF SMILES Flexibase

36126821

Analogs

26490679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,8S,9S,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 2-[(3R,8S,9S,10R,13S,14R,17S)-17…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	250	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 10μM

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)	5.83	15.3	-33.88	4	4	1	69	448.675	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.96	15.36	-34.64	4	4	1	67	448.675	5	↓ MOL2 SDF SMILES Flexibase

36126822

Analogs

26490679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,8S,9S,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 2-[(3S,8S,9S,10R,13S,14R,17S)-17…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	250	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	250	0.28	Binding ≤ 10μM

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)	5.83	15.15	-33.69	4	4	1	69	448.675	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.96	14.58	-33.87	4	4	1	67	448.675	5	↓ MOL2 SDF SMILES Flexibase

11990697

Analogs

4083692
4083693

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3R,8S,9R,10S,13S,14S,17S)-10,1…

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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)	4.17	4.14	-13.95	0	4	0	53	414.586	3	↓ MOL2 SDF SMILES Flexibase

11990698

Analogs

4083692
4083693

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3S,8S,9R,10S,13S,14S,17S)-10,1…

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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)	4.17	4.33	-12.77	0	4	0	53	414.586	3	↓ MOL2 SDF SMILES Flexibase

11990699

Analogs

4083692
4083693

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3R,8S,9R,10R,13S,14S,17S)-10,1…

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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)	4.17	4.4	-12.93	0	4	0	53	414.586	3	↓ MOL2 SDF SMILES Flexibase

11990700

Analogs

4083692
4083693

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3S,8S,9R,10R,13S,14S,17S)-10,1…

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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)	4.17	4.2	-14.61	0	4	0	53	414.586	3	↓ MOL2 SDF SMILES Flexibase

11990705

Analogs

11990706
11990707
11990708
4293008

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,8S,9R,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 1-[(3S,8S,9R,10S,13R,14S,17S)-3-…

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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)	-1.17	1.19	-37.16	1	3	1	41	394.579	3	↓ MOL2 SDF SMILES Flexibase

11990706

Analogs

11990707
11990708
4293008

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,8S,9R,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 1-[(3S,8S,9R,10S,13S,14S,17S)-3-…

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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)	-1.17	1.09	-37.33	1	3	1	41	394.579	3	↓ MOL2 SDF SMILES Flexibase

11990707

Analogs

11990708
4293008

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,8S,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 1-[(3S,8S,9S,10S,13R,14S,17S)-3-…

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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)	-1.17	0.17	-41.05	1	3	1	41	394.579	3	↓ MOL2 SDF SMILES Flexibase

11990708

Analogs

4293008

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H- 1-[(3S,8S,9S,10S,13S,14S,17S)-3-…

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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)	-1.17	1.05	-37.35	1	3	1	41	394.579	3	↓ MOL2 SDF SMILES Flexibase

11996577

Analogs

538219
624892
642893
652738
1088042

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy- pregn-5-en-20-one, 21-(acetyloxy…

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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)	3.69	1.16	-8.07	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

11996578

Analogs

538219
624892
642893
652738
1088042

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy- pregn-5-en-20-one, 21-(acetyloxy…

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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)	3.69	1.23	-8.72	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

11996579

Analogs

538219
624892
642893
652738
1088042

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy- pregn-5-en-20-one, 21-(acetyloxy…

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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)	3.69	1.25	-8.36	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

11996580

Analogs

538219
624892
642893
652738
1088042

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy- pregn-5-en-20-one, 21-(acetyloxy…

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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)	3.69	1.23	-8.89	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

62153999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,12-dimethyl-1,2,3,4,7,8, (3S,8S,9R,10R,12R,13R,14R,17S)-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)	6.70	9.77	-3.42	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

62154000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9S,10R,12R,13R,14R,17S)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,12-dimethyl-1,2,3,4,7,8, (3S,8S,9S,10R,12R,13R,14R,17S)-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)	6.70	9.88	-3.51	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

62154001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,12-dimethyl-1,2,3,4,7,8, (3S,8R,9R,10R,12R,13R,14R,17S)-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)	6.70	10.58	-3.04	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

62154002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10R,12R,13R,14R,17S)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,12-dimethyl-1,2,3,4,7,8, (3S,8R,9S,10R,12R,13R,14R,17S)-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)	6.70	9.42	-3.06	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

12401392

Analogs

4831492
4831493

Draw Identity 99% 90% 80% 70%

Popular Name: Cholesteryl acetate Cholesteryl acetate

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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)	8.28	16.44	-4.33	0	2	0	26	428.701	7	↓ MOL2 SDF SMILES Flexibase

12401394

Analogs

4958366
4958367

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8R,9R,10R,13R,14S,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17 [(3S,8R,9R,10R,13R,14S,17S)-17-[…

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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)	8.54	16.58	-1.61	0	2	0	26	449.119	7	↓ MOL2 SDF SMILES Flexibase

12401396

Analogs

4958366
4958367

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8R,9R,10R,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17 [(3S,8R,9R,10R,13R,14R,17S)-17-[…

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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)	8.54	16.19	-2.12	0	2	0	26	449.119	7	↓ MOL2 SDF SMILES Flexibase

12401844

Analogs

12401845
12401846
12401847
36022855
8826632

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10R,13S,14R,16R,17S)-17-(N-hydroxy-C-methyl-carbonimidoyl)-10,13-dimethyl-16-[(1S)-1-nitr [(3S,8S,9R,10R,13S,14R,16R,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)	5.36	2.83	-13.68	1	7	0	105	446.588	5	↓ MOL2 SDF SMILES Flexibase

12401845

Analogs

12401846
12401847
36022855
8826632
8826633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10R,13S,14R,16R,17S)-17-(N-hydroxy-C-methyl-carbonimidoyl)-10,13-dimethyl-16-[(1R)-1-nitr [(3S,8S,9R,10R,13S,14R,16R,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)	5.36	2.87	-11.17	1	7	0	105	446.588	5	↓ MOL2 SDF SMILES Flexibase

12401846

Analogs

12401847
36022855
8826632
8826633
8826634

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10R,13S,14S,16R,17S)-17-(N-hydroxy-C-methyl-carbonimidoyl)-10,13-dimethyl-16-[(1S)-1-nitr [(3S,8S,9R,10R,13S,14S,16R,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)	5.36	2.82	-12.99	1	7	0	105	446.588	5	↓ MOL2 SDF SMILES Flexibase

12401847

Analogs

36022855
8826632
8826633
8826634

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10R,13S,14S,16R,17S)-17-(N-hydroxy-C-methyl-carbonimidoyl)-10,13-dimethyl-16-[(1R)-1-nitr [(3S,8S,9R,10R,13S,14S,16R,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)	5.36	2.98	-11.62	1	7	0	105	446.588	5	↓ MOL2 SDF SMILES Flexibase

12402599

Analogs

12402600
46084623
46084624
8856479
8955699

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3S,8R,9S,10R,13R,14S,17S)-10,1…

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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)	5.89	4.57	-12.04	0	4	0	53	476.657	4	↓ MOL2 SDF SMILES Flexibase

12402600

Analogs

46084623
46084624
8856479
8955699

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-2,3,4,7,8,9 [(3S,8R,9S,10R,13S,14S,17S)-10,1…

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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)	5.89	4.43	-12.7	0	4	0	53	476.657	4	↓ MOL2 SDF SMILES Flexibase

12404012

Analogs

1532563
2169851

Draw Identity 99% 90% 80% 70%

Popular Name: cholest-5-en-3-ol cholest-5-en-3-ol

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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)	7.62	12.82	-1.4	1	1	0	20	386.664	5	↓ MOL2 SDF SMILES Flexibase

12404014

Analogs

1532563
2169851

Draw Identity 99% 90% 80% 70%

Popular Name: CHOLESTEROL CHOLESTEROL

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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)	7.62	13.45	-1.3	1	1	0	20	386.664	5	↓ MOL2 SDF SMILES Flexibase

12404020

Analogs

34568952
34568954
103267
338465
490748

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 3-(acetyloxy)- pregn-5-en-20-one, 3-(acetyloxy)-

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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)	4.70	3.86	-8.79	0	3	0	43	358.522	3	↓ MOL2 SDF SMILES Flexibase

12404021

Analogs

34568952
34568954
103267
338465
490748

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 3-(acetyloxy)- pregn-5-en-20-one, 3-(acetyloxy)-

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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)	4.70	3.99	-8.35	0	3	0	43	358.522	3	↓ MOL2 SDF SMILES Flexibase

12404022

Analogs

34568952
34568954
103267
338465
490748

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 3-(acetyloxy)- pregn-5-en-20-one, 3-(acetyloxy)-

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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)	4.70	3.9	-8.18	0	3	0	43	358.522	3	↓ MOL2 SDF SMILES Flexibase

12404023

Analogs

34568952
34568954
103267
338465
490748

Draw Identity 99% 90% 80% 70%

Popular Name: pregn-5-en-20-one, 3-(acetyloxy)- pregn-5-en-20-one, 3-(acetyloxy)-

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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)	4.70	3.86	-7.73	0	3	0	43	358.522	3	↓ MOL2 SDF SMILES Flexibase

13407427

Analogs

6266659
6266734
6268651

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R,8R,9S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydro 3-[(3R,8R,9S,10R,13S,14R,17S)-3,…

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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)	3.34	5.68	-54.78	2	4	-1	81	357.47	0	↓ MOL2 SDF SMILES Flexibase

13407436

Analogs

6266659
6266734
6268651

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S,8R,9S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydro 3-[(3S,8R,9S,10R,13S,14R,17S)-3,…

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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)	3.34	5.57	-53.5	2	4	-1	81	357.47	0	↓ MOL2 SDF SMILES Flexibase

13407878

Analogs

4281029

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9R,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-(4-methylphenoxy)-2,3,4,7,8, (3S,8S,9R,10R,13R,14S,17R)-17-[(…

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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)	9.22	19.29	-2.13	0	1	0	9	476.789	7	↓ MOL2 SDF SMILES Flexibase

13407882

Analogs

4281029

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-(4-methylphenoxy)-2,3,4,7,8, (3S,8S,9S,10R,13R,14R,17R)-17-[(…

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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)	9.22	19.05	-2.03	0	1	0	9	476.789	7	↓ MOL2 SDF SMILES Flexibase

13407883

Analogs

4281029

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-(4-methylphenoxy)-2,3,4,7,8, (3S,8S,9S,10R,13R,14S,17R)-17-[(…

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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)	9.22	19.19	-2.08	0	1	0	9	476.789	7	↓ MOL2 SDF SMILES Flexibase

13423753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9R,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12, (3S,8S,9R,10R,13R,14S,17R)-17-[(…

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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)	8.62	13.75	-1.42	1	1	0	20	414.718	6	↓ MOL2 SDF SMILES Flexibase

13423760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10R,13S,14R,17S)-17-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopent (3S,8R,9R,10R,13S,14R,17S)-17-et…

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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	5.66	-3.32	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

13423761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10R,13S,14S,17S)-17-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopent (3S,8R,9R,10R,13S,14S,17S)-17-et…

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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	5.97	-3.22	2	2	0	40	318.501	1	↓ MOL2 SDF SMILES Flexibase

13424863

Analogs

4256632
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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)	9.46	20.71	-4.71	0	2	0	26	518.826	9	↓ MOL2 SDF SMILES Flexibase

13424864

Analogs

4256632
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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)	9.46	20.37	-4.78	0	2	0	26	518.826	9	↓ MOL2 SDF SMILES Flexibase

13424865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1S,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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)	9.46	20.77	-4.78	0	2	0	26	518.826	9	↓ MOL2 SDF SMILES Flexibase

13424866

Analogs

39244430
4256632
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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)	9.46	20.81	-4.77	0	2	0	26	518.826	9	↓ MOL2 SDF SMILES Flexibase

13424867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3S,8R,9R,10S,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydr [2-[(3S,8R,9R,10S,13S,14R,17R)-3…

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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)	3.42	7.11	-9.32	2	5	0	84	390.52	4	↓ MOL2 SDF SMILES Flexibase

13424868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3S,8R,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydr [2-[(3S,8R,9R,10S,13S,14R,17S)-3…

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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)	3.42	6.52	-8.44	2	5	0	84	390.52	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1648
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 = 1648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1648&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": "1648"        

    });
</script>

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