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ZINC Item

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22662604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-allyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxami 1-[2-[[4-allyl-5-[(2-fluoropheno…

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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)	1.75	7.7	-25.39	2	8	0	103	433.509	9	↓ MOL2 SDF SMILES Flexibase

22662864

Analogs

25894476

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxam 1-[2-[[5-[(4-chlorophenoxy)methy…

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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	6.68	-22.88	2	8	0	103	423.926	7	↓ MOL2 SDF SMILES Flexibase

13253573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1R)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (3R)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	1.97	9.4	-63.31	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1S)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (3R)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	1.97	9.4	-61.56	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1R)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (3S)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	1.97	9.42	-61.61	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1S)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (3S)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	1.97	9.42	-61.36	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1R)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (2R)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	0.63	10.44	-72.43	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1S)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (2R)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	0.63	10.43	-72.61	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1R)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (2S)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	0.63	10.37	-70.75	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13253597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(1S)-2-methoxy-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfany (2S)-1-[2-[[5-[(2-fluorophenoxy)…

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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)	0.63	10.37	-72.47	0	9	-1	110	465.527	10	↓ MOL2 SDF SMILES Flexibase

13254104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-[(4-ethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3R)-1-[2-[[5-[(4-ethylphenoxy)m…

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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)	3.54	12.42	-57.88	0	8	-1	100	459.592	10	↓ MOL2 SDF SMILES Flexibase

13254106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-[(4-ethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3S)-1-[2-[[5-[(4-ethylphenoxy)m…

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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)	3.54	12.39	-57.57	0	8	-1	100	459.592	10	↓ MOL2 SDF SMILES Flexibase

13254108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-[(4-ethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxy 1-[2-[[5-[(4-ethylphenoxy)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)	3.54	12.43	-55.38	0	8	-1	100	459.592	10	↓ MOL2 SDF SMILES Flexibase

13254117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-[(4-ethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2R)-1-[2-[[5-[(4-ethylphenoxy)m…

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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	13.45	-67.29	0	8	-1	100	459.592	10	↓ MOL2 SDF SMILES Flexibase

13254119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-[(4-ethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2S)-1-[2-[[5-[(4-ethylphenoxy)m…

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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	13.76	-66.55	0	8	-1	100	459.592	10	↓ MOL2 SDF SMILES Flexibase

13256472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperid (3R)-1-[2-[[5-[(2-chlorophenoxy)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	12.71	-59.87	0	8	-1	100	480.01	10	↓ MOL2 SDF SMILES Flexibase

13256473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperid (3S)-1-[2-[[5-[(2-chlorophenoxy)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	12.72	-59.83	0	8	-1	100	480.01	10	↓ MOL2 SDF SMILES Flexibase

13256476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperid (2R)-1-[2-[[5-[(2-chlorophenoxy)…

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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)	2.54	13.73	-69.72	0	8	-1	100	480.01	10	↓ MOL2 SDF SMILES Flexibase

13256477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperid (2S)-1-[2-[[5-[(2-chlorophenoxy)…

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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)	2.54	13.67	-69.44	0	8	-1	100	480.01	10	↓ MOL2 SDF SMILES Flexibase

13417953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3R)-1-[2-[[5-[(2-chlorophenoxy)…

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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)	2.13	9.73	-60.77	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13417955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3S)-1-[2-[[5-[(2-chlorophenoxy)…

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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)	2.13	9.74	-60.57	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13417960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxyl 1-[2-[[5-[(2-chlorophenoxy)methy…

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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)	2.13	9.7	-58.23	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13417978

Analogs

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Popular Name: (2R)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2R)-1-[2-[[5-[(2-chlorophenoxy)…

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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	10.65	-69.96	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13417981

Analogs

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Popular Name: (2S)-1-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2S)-1-[2-[[5-[(2-chlorophenoxy)…

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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	10.68	-70	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13418010

Analogs

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Popular Name: (3R)-1-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3R)-1-[2-[[5-[(4-methoxyphenoxy…

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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	8.4	-60	0	9	-1	110	419.483	8	↓ MOL2 SDF SMILES Flexibase

13418012

Analogs

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Popular Name: (3S)-1-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3S)-1-[2-[[5-[(4-methoxyphenoxy…

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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	8.47	-59.83	0	9	-1	110	419.483	8	↓ MOL2 SDF SMILES Flexibase

13418027

Analogs

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Popular Name: (2R)-1-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2R)-1-[2-[[5-[(4-methoxyphenoxy…

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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)	0.23	9.48	-69.09	0	9	-1	110	419.483	8	↓ MOL2 SDF SMILES Flexibase

13418030

Analogs

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Popular Name: (2S)-1-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2S)-1-[2-[[5-[(4-methoxyphenoxy…

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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)	0.23	9.43	-68.89	0	9	-1	110	419.483	8	↓ MOL2 SDF SMILES Flexibase

13418045

Analogs

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Popular Name: (3R)-1-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3R)-1-[2-[[5-[(4-chlorophenoxy)…

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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)	2.18	9.69	-58.43	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13418047

Analogs

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Popular Name: (3S)-1-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3S)-1-[2-[[5-[(4-chlorophenoxy)…

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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)	2.18	9.7	-58.43	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13418059

Analogs

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Popular Name: (2R)-1-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2R)-1-[2-[[5-[(4-chlorophenoxy)…

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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)	0.85	10.71	-67.56	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

13418062

Analogs

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Popular Name: (2S)-1-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2S)-1-[2-[[5-[(4-chlorophenoxy)…

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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)	0.85	10.65	-67.38	0	8	-1	100	423.902	7	↓ MOL2 SDF SMILES Flexibase

4169166

Analogs

4169214
39745645
39761827
39762688

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Popular Name: 2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone 2-[[4-ethyl-5-(phenoxymethyl)-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)	2.77	0.29	-12.9	0	6	0	60	360.483	7	↓ MOL2 SDF SMILES Flexibase

4169211

Analogs

12701045
916629
916624

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dimethyl-1-piperidyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]eth 1-(2,6-dimethyl-1-piperidyl)-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)	3.97	1.24	-11.95	0	6	0	60	402.564	7	↓ MOL2 SDF SMILES Flexibase

4169212

Analogs

904865
904867

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dimethyl-1-piperidyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]eth 1-(2,6-dimethyl-1-piperidyl)-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)	3.85	1.24	-11.89	0	6	0	60	402.564	7	↓ MOL2 SDF SMILES Flexibase

4169214

Analogs

916698
916701

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dimethyl-1-piperidyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-(2,6-dimethyl-1-piperidyl)-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)	3.43	0.88	-11.7	0	6	0	60	388.537	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98478
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 = 98478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98478&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": "98478"        

    });
</script>

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