ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

583

Analogs

27844230
27844236
27846846
27846853
27846861

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy(methyl)BLAHone methoxy(methyl)BLAHone

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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)	1.73	6.64	-57.96	1	4	1	40	300.378	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.97	-13.48	0	4	0	39	299.37	1	↓ MOL2 SDF SMILES Flexibase

43608564

Analogs

43608567
43608569
43608572

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-[(2S)-2,3-dihydrobenzofuran-2-yl]-(2-furyl)methyl]propan-1-amine N-[(R)-[(2S)-2,3-dihydrobenzofur…

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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	7.85	-38.6	2	3	1	39	258.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.93	-6.01	1	3	0	34	257.333	5	↓ MOL2 SDF SMILES Flexibase

43608567

Analogs

43608569
43608572
43608564

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-[(2S)-2,3-dihydrobenzofuran-2-yl]-(2-furyl)methyl]propan-1-amine N-[(S)-[(2S)-2,3-dihydrobenzofur…

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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	7.56	-40.47	2	3	1	39	258.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.3	-7.65	1	3	0	34	257.333	5	↓ MOL2 SDF SMILES Flexibase

43608569

Analogs

43608572
43608564
43608567

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-[(2R)-2,3-dihydrobenzofuran-2-yl]-(2-furyl)methyl]propan-1-amine N-[(R)-[(2R)-2,3-dihydrobenzofur…

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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	7.56	-40.43	2	3	1	39	258.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.38	-6.05	1	3	0	34	257.333	5	↓ MOL2 SDF SMILES Flexibase

43608572

Analogs

43608564
43608567
43608569

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-[(2R)-2,3-dihydrobenzofuran-2-yl]-(2-furyl)methyl]propan-1-amine N-[(S)-[(2R)-2,3-dihydrobenzofur…

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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	7.83	-38.76	2	3	1	39	258.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.63	-7.3	1	3	0	34	257.333	5	↓ MOL2 SDF SMILES Flexibase

43609190

Analogs

43609191
51726290
51726292

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydrobenzofuran-2-yl]-(5-methyl-2-furyl)methanone [(2S)-2,3-dihydrobenzofuran-2-yl…

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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)	2.60	7.94	-10.09	0	3	0	39	228.247	2	↓ MOL2 SDF SMILES Flexibase

43609191

Analogs

51726290
51726292
43609190

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2,3-dihydrobenzofuran-2-yl]-(5-methyl-2-furyl)methanone [(2R)-2,3-dihydrobenzofuran-2-yl…

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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)	2.60	7.89	-10.38	0	3	0	39	228.247	2	↓ MOL2 SDF SMILES Flexibase

43609284

Analogs

14881560
14881561

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5R)-N-[[(2R)-7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydrobenzofuran-2-yl]methyl]bicyclo[2.2.1] (1S,4S,5R)-N-[[(2R)-7-(5-acetyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	10.57	-11.57	1	4	0	55	411.498	5	↓ MOL2 SDF SMILES Flexibase

43609515

Analogs

43609518

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydrobenzofuran-2-yl]-(2,5-dimethyl-3-furyl)methanone [(2S)-2,3-dihydrobenzofuran-2-yl…

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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)	2.51	8.62	-10.31	0	3	0	39	242.274	2	↓ MOL2 SDF SMILES Flexibase

43609518

Analogs

43609515

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2,3-dihydrobenzofuran-2-yl]-(2,5-dimethyl-3-furyl)methanone [(2R)-2,3-dihydrobenzofuran-2-yl…

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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)	2.51	8.56	-10.61	0	3	0	39	242.274	2	↓ MOL2 SDF SMILES Flexibase

6728190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-1,3,5-trimethyl-pyrazole-4-carb N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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)	2.44	0.52	-15.6	0	7	0	65	419.481	5	↓ MOL2 SDF SMILES Flexibase

6728337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-N-(2,3-dihydrobenzofuran-5-ylmethyl)tetrahydrofuran-2-carboxamide N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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)	2.75	9	-19.93	0	6	0	57	381.428	5	↓ MOL2 SDF SMILES Flexibase

6728340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-N-(2,3-dihydrobenzofuran-5-ylmethyl)tetrahydrofuran-2-carboxamide N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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)	2.75	-0.53	-16.12	0	6	0	57	381.428	5	↓ MOL2 SDF SMILES Flexibase

49628929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid 5-(2,3-dihydro-1-benzofuran-5-yl…

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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)	2.24	6.54	-47.79	0	4	-1	62	240.238	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.99	-47.59	1	4	0	63	241.246	2	↓ MOL2 SDF SMILES Flexibase

49628935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]pyridine-3-carboxylic 5-[(2R)-2-methyl-2,3-dihydrobenz…

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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)	2.60	7.28	-47.53	0	4	-1	62	254.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.74	-47.62	1	4	0	63	255.273	2	↓ MOL2 SDF SMILES Flexibase

49628936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]pyridine-3-carboxylic 5-[(2S)-2-methyl-2,3-dihydrobenz…

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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)	2.60	7.25	-47.81	0	4	-1	62	254.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.7	-47.69	1	4	0	63	255.273	2	↓ MOL2 SDF SMILES Flexibase

49793228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-1-acetoxy-5b,8,8,11a,13a-pentamethyl-13-oxo-4,5,5a,6,7,7a,9 [(1S,4S,5aS,5bR,7aS,11aS,11bR,13…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50378-1-O	Mycobacterium Intracellulare (cluster #1 Of 1), Other	Other	5100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50378	Z50378	Mycobacterium Intracellulare	5100	0.21	Functional ≤ 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)	5.61	13.66	-15.69	0	6	0	79	486.649	4	↓ MOL2 SDF SMILES Flexibase

7450969

Analogs

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Popular Name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]ethanone 1-[4-(2-chlorophenyl)piperazin-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)	4.18	11.77	-17.18	0	5	0	42	400.906	4	↓ MOL2 SDF SMILES Flexibase

7450980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]ethanone 1-[4-(3-chlorophenyl)piperazin-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)	4.20	11.19	-19.37	0	5	0	42	400.906	4	↓ MOL2 SDF SMILES Flexibase

7450989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]-ethanone 2-[(2,2-dimethyl-3H-benzofuran-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	11.18	-18.14	0	5	0	42	384.451	4	↓ MOL2 SDF SMILES Flexibase

7450998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]-ethanone 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.71	10.74	-19.71	0	5	0	42	384.451	4	↓ MOL2 SDF SMILES Flexibase

7451006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-ethanone 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.56	-0.87	-18.54	0	6	0	51	396.487	5	↓ MOL2 SDF SMILES Flexibase

7451014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-N-(3-pyridylmethyl)acetamide 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	1.88	6.65	-17.61	1	5	0	60	312.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.93	-49.38	2	5	1	62	313.377	5	↓ MOL2 SDF SMILES Flexibase

7451024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-N-(2-pyridylmethyl)acetamide 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	1.94	6.59	-18.05	1	5	0	60	312.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.87	-46.87	2	5	1	62	313.377	5	↓ MOL2 SDF SMILES Flexibase

7451033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]acetamide N-(4-dimethylaminophenyl)-2-[(2,…

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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)	3.51	0.42	-19.05	1	5	0	50	340.423	5	↓ MOL2 SDF SMILES Flexibase

7451041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-diethylamino-2-methyl-phenyl)-2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]acetamide N-(4-diethylamino-2-methyl-pheny…

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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)	4.64	1.42	-18.6	1	5	0	50	382.504	7	↓ MOL2 SDF SMILES Flexibase

7451051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-N-(4-pyridylmethyl)acetamide 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	1.82	6.67	-17.44	1	5	0	60	312.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.95	-50.05	2	5	1	62	313.377	5	↓ MOL2 SDF SMILES Flexibase

7451061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,2-dimethyl-3H-benzofuran-7-yl)oxymethyl]-N-(3-pyridylmethyl)benzamide 4-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.56	9.34	-14.81	1	5	0	60	388.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.62	-46.58	2	5	1	62	389.475	6	↓ MOL2 SDF SMILES Flexibase

7451069

Analogs

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Popular Name: 4-[(2,2-dimethyl-3H-benzofuran-7-yl)oxymethyl]-N-(2-pyridylmethyl)benzamide 4-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.62	9.28	-15.14	1	5	0	60	388.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.56	-44.3	2	5	1	62	389.475	6	↓ MOL2 SDF SMILES Flexibase

7451078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-4-[(2,2-dimethyl-3H-benzofuran-7-yl)oxymethyl]benzamide N-(4-dimethylaminophenyl)-4-[(2,…

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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)	5.20	0.59	-15.6	1	5	0	50	416.521	6	↓ MOL2 SDF SMILES Flexibase

7451086

Analogs

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Popular Name: 4-[(2,2-dimethyl-3H-benzofuran-7-yl)oxymethyl]-N-(4-pyridylmethyl)benzamide 4-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.51	9.36	-14.51	1	5	0	60	388.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.64	-47.22	2	5	1	62	389.475	6	↓ MOL2 SDF SMILES Flexibase

61700805

Analogs

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Popular Name: N-[[(2S)-2,3-dihydrobenzofuran-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2S)-2,3-dihydrobenzofuran-2…

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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	8.36	-10.79	1	5	0	67	284.315	4	↓ MOL2 SDF SMILES Flexibase

61700806

Analogs

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Popular Name: N-[[(2R)-2,3-dihydrobenzofuran-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2R)-2,3-dihydrobenzofuran-2…

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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	8.38	-10.78	1	5	0	67	284.315	4	↓ MOL2 SDF SMILES Flexibase

8271519

Analogs

8271511

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Popular Name: 4-(1,3-dithiolan-2-yl)-N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]benzamide 4-(1,3-dithiolan-2-yl)-N-[(5-eth…

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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)	4.13	-1.82	-11.47	1	4	0	47	415.58	6	↓ MOL2 SDF SMILES Flexibase

8271550

Analogs

8271558

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]-2-(2-isopropylphenoxy)-acetamide N-[(5-ethoxy-2-methyl-2,3-dihydr…

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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)	4.24	0.16	-13.14	1	5	0	56	383.488	8	↓ MOL2 SDF SMILES Flexibase

8271558

Analogs

8271550

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl]-2-(2-isopropylphenoxy)-acetamide N-[(5-ethoxy-2-methyl-2,3-dihydr…

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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)	4.24	0.16	-13.24	1	5	0	56	383.488	8	↓ MOL2 SDF SMILES Flexibase

8981163

Analogs

8981169
39725211
8925499
8925500

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-N-[[1-(4-ethoxyphenyl)-5-oxo-pyrrolidin-3-yl]methyl]acetami 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.23	-0.71	-24.84	1	7	0	77	438.524	8	↓ MOL2 SDF SMILES Flexibase

8981169

Analogs

39725211
8925499
8925500
8981163

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-N-[[1-(4-ethoxyphenyl)-5-oxo-pyrrolidin-3-yl]methyl]acetami 2-[(2,2-dimethyl-3H-benzofuran-7…

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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)	3.23	-0.73	-24.78	1	7	0	77	438.524	8	↓ MOL2 SDF SMILES Flexibase

40024516

Analogs

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Popular Name: (E)-3-(2,3-dihydrobenzofuran-5-yl)-N-[4-(1-piperidylsulfonyl)phenyl]prop-2-enamide (E)-3-(2,3-dihydrobenzofuran-5-y…

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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)	3.71	7.55	-16.23	1	6	0	76	412.511	5	↓ MOL2 SDF SMILES Flexibase

61701957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(2S)-2,3-dihydrobenzofuran-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2S)-2,3-dihydrobenzofuran-…

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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)	3.32	5.67	-6.44	3	3	0	47	254.333	3	↓ MOL2 SDF SMILES Flexibase

61701958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(2R)-2,3-dihydrobenzofuran-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2R)-2,3-dihydrobenzofuran-…

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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)	3.32	5.69	-6.37	3	3	0	47	254.333	3	↓ MOL2 SDF SMILES Flexibase

10498921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,3-dihydrobenzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide 3-(2,3-dihydrobenzofuran-5-yl)-N…

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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)	2.85	-0.1	-13.09	1	5	0	56	345.402	5	↓ MOL2 SDF SMILES Flexibase

10502906

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-3-(2,3-dihydrobenzofuran-5-yl)prop-2-enamide N-[2-(5-bromo-2-thienyl)ethyl]-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)	4.43	-2.53	-11.9	1	3	0	38	378.291	5	↓ MOL2 SDF SMILES Flexibase

27315535

Analogs

3964494

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Popular Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxo-ethyl]-4-(2,3-dihydrobenzofuran-5-yl)-2-(4-ethyl-3-fluoro-pheny (2R,3R,4S)-1-[2-(dibutylamino)-2…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.33	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3050	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	0.76	0.34	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	0.76	0.34	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	3050	0.20	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)	6.73	17.28	-48.33	1	6	0	74	524.677	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.73	15.76	-54.41	0	6	-1	73	523.669	12	↓ MOL2 SDF SMILES Flexibase

40235942

Analogs

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Popular Name: (5-bromo-2-thienyl)-[(2R)-2,3-dihydrobenzofuran-2-yl]methanone (5-bromo-2-thienyl)-[(2R)-2,3-di…

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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)	3.95	8.8	-8.53	0	2	0	26	309.184	2	↓ MOL2 SDF SMILES Flexibase

40235944

Analogs

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Popular Name: (5-bromo-2-thienyl)-[(2S)-2,3-dihydrobenzofuran-2-yl]methanone (5-bromo-2-thienyl)-[(2S)-2,3-di…

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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)	3.95	8.78	-9.25	0	2	0	26	309.184	2	↓ MOL2 SDF SMILES Flexibase

33222703

Analogs

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Popular Name: 3-(2,3-dichlorophenyl)-1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one 3-(2,3-dichlorophenyl)-1-[4-(2,3…

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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)	4.56	9.99	-10.22	0	4	0	33	419.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	12.33	-50.31	1	4	1	34	420.36	5	↓ MOL2 SDF SMILES Flexibase

33222714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]-(1H-indol-6-yl)methanone [4-(2,3-dihydrobenzofuran-5-ylme…

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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)	2.42	7.45	-13.2	1	5	0	49	361.445	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	9.67	-54.03	2	5	1	50	362.453	3	↓ MOL2 SDF SMILES Flexibase

33222720

Analogs

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Popular Name: (7-bromobenzofuran-2-yl)-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]methanone (7-bromobenzofuran-2-yl)-[4-(2,3…

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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)	4.02	8.67	-9.62	0	5	0	46	441.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	11.01	-48.81	1	5	1	47	442.333	3	↓ MOL2 SDF SMILES Flexibase

40236377

Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-[(2R)-2,3-dihydrobenzofuran-2-yl]methanamine (S)-(5-bromo-2-thienyl)-[(2R)-2,…

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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)	1.92	6.21	-48.03	3	2	1	37	311.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.89	-5.71	2	2	0	35	310.216	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 390
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 = 390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=390&filter.purchasability=annotated

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<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": "390"        

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