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ZINC Item

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52926330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3-nitrophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[(3-nitrophenyl)methylami…

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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)	1.18	1	-61.01	3	8	1	118	311.343	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	-0.35	-11.53	2	8	0	113	310.335	8	↓ MOL2 SDF SMILES Flexibase

52926331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3-nitrophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[(3-nitrophenyl)methylami…

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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)	1.18	0.97	-61.24	3	8	1	118	311.343	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	-0.46	-11.76	2	8	0	113	310.335	8	↓ MOL2 SDF SMILES Flexibase

63002252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-2-hydroxy-1-phenyl…

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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)	0.80	-2.19	-44.48	4	6	1	92	296.372	8	↓ MOL2 SDF SMILES Flexibase

63002253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-2-hydroxy-1-phenyl…

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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)	0.80	-2.19	-44.38	4	6	1	92	296.372	8	↓ MOL2 SDF SMILES Flexibase

63002254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-2-hydroxy-1-phenyl…

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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)	0.80	-2.22	-44.46	4	6	1	92	296.372	8	↓ MOL2 SDF SMILES Flexibase

63002255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-2-hydroxy-1-phenyl…

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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)	0.80	-2.22	-44.54	4	6	1	92	296.372	8	↓ MOL2 SDF SMILES Flexibase

49525512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(4-chlorophenyl)…

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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)	2.49	1.41	-49.01	3	5	1	72	314.818	7	↓ MOL2 SDF SMILES Flexibase

49525513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(4-chlorophenyl)…

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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)	2.49	1.42	-48.87	3	5	1	72	314.818	7	↓ MOL2 SDF SMILES Flexibase

49525514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(4-chlorophenyl)…

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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)	2.49	1.39	-48.96	3	5	1	72	314.818	7	↓ MOL2 SDF SMILES Flexibase

49525515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(4-chlorophenyl)…

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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)	2.49	1.39	-49.08	3	5	1	72	314.818	7	↓ MOL2 SDF SMILES Flexibase

49525800

Analogs

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Popular Name: (2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(4-bromophenyl)e…

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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)	2.62	1.51	-49.19	3	5	1	72	359.269	7	↓ MOL2 SDF SMILES Flexibase

49525801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(4-bromophenyl)e…

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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)	2.62	1.53	-49.05	3	5	1	72	359.269	7	↓ MOL2 SDF SMILES Flexibase

49525802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(4-bromophenyl)e…

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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)	2.62	1.49	-49.18	3	5	1	72	359.269	7	↓ MOL2 SDF SMILES Flexibase

49525803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(4-bromophenyl)e…

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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)	2.62	1.49	-49.25	3	5	1	72	359.269	7	↓ MOL2 SDF SMILES Flexibase

49525902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-1-(o-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(o-tolyl)ethyl]a…

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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)	2.21	1.42	-44.85	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49525903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S)-1-(o-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(o-tolyl)ethyl]a…

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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)	2.21	1.45	-45.06	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49525904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-1-(o-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(o-tolyl)ethyl]a…

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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)	2.21	1.4	-45.03	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49525905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-1-(o-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(o-tolyl)ethyl]a…

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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)	2.21	1.42	-45.12	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49529784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(2-fluorophenyl)…

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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	1.03	-45.36	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	-0.09	-5.96	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(2-fluorophenyl)…

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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	0.99	-45.04	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	0.01	-6.22	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(2-fluorophenyl)…

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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	1	-45.35	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	-0.2	-6.21	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(2-fluorophenyl)…

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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	0.97	-45.3	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	-0.1	-6.4	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529886

Analogs

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Popular Name: (2S)-1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(3-fluorophenyl)…

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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)	1.95	0.96	-49.14	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	-0.13	-5.76	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529887

Analogs

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Popular Name: (2S)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(3-fluorophenyl)…

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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)	1.95	0.97	-48.95	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	-0.13	-6.52	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529888

Analogs

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Popular Name: (2R)-1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(3-fluorophenyl)…

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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)	1.95	0.94	-49.08	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	-0.24	-5.94	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49529889

Analogs

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Popular Name: (2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(3-fluorophenyl)…

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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)	1.95	0.94	-49.27	3	5	1	72	298.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	-0.23	-6.76	2	5	0	67	297.355	7	↓ MOL2 SDF SMILES Flexibase

49556498

Analogs

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Popular Name: (2S)-1-[[(1R)-1-(p-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1R)-1-(p-tolyl)ethyl]a…

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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)	2.26	1.57	-44.47	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49556499

Analogs

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Popular Name: (2S)-1-[[(1S)-1-(p-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[[(1S)-1-(p-tolyl)ethyl]a…

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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)	2.26	1.57	-44.56	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49556500

Analogs

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Popular Name: (2R)-1-[[(1R)-1-(p-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1R)-1-(p-tolyl)ethyl]a…

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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)	2.26	1.53	-44.61	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49556501

Analogs

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Popular Name: (2R)-1-[[(1S)-1-(p-tolyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(1S)-1-(p-tolyl)ethyl]a…

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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)	2.26	1.54	-44.5	3	5	1	72	294.4	7	↓ MOL2 SDF SMILES Flexibase

49577666

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Popular Name: (2S)-1-[(3,4-difluorophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[(3,4-difluorophenyl)meth…

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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)	1.50	0.41	-57.67	3	5	1	72	302.326	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	-0.95	-8.85	2	5	0	67	301.318	7	↓ MOL2 SDF SMILES Flexibase

49577667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3,4-difluorophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[(3,4-difluorophenyl)meth…

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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)	1.50	0.38	-57.83	3	5	1	72	302.326	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	-1.05	-9.04	2	5	0	67	301.318	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36321
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 = 36321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36321&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": "36321"        

    });
</script>

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