ZINC 12

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)	0.87	5.99	-9.36	2	4	0	57	216.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	6.42	-33.59	3	4	1	58	217.296	3	↓ MOL2 SDF SMILES Flexibase

37223901

Analogs

43990099
43990103
43990106
43990110
43990357

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-ethylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (1S,2R)-1-(4-ethylphenyl)-2-(1,2…

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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)	-0.15	7.06	-49.61	3	4	1	58	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	6.73	-7.46	2	4	0	57	230.315	4	↓ MOL2 SDF SMILES Flexibase

37223902

Analogs

43990099
43990103
43990106
43990110
43990357

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-ethylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (1R,2R)-1-(4-ethylphenyl)-2-(1,2…

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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)	-0.15	7.55	-42.26	3	4	1	58	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	6.99	-7.03	2	4	0	57	230.315	4	↓ MOL2 SDF SMILES Flexibase

37223903

Analogs

43990099
43990103
43990106
43990110
43990357

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-ethylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (1S,2S)-1-(4-ethylphenyl)-2-(1,2…

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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)	-0.15	7.55	-42.31	3	4	1	58	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	7.17	-6.1	2	4	0	57	230.315	4	↓ MOL2 SDF SMILES Flexibase

37223904

Analogs

43990099
43990103
43990106
43990110
43990357

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-ethylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (1R,2S)-1-(4-ethylphenyl)-2-(1,2…

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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)	-0.15	7.05	-48.89	3	4	1	58	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	6.95	-7.33	2	4	0	57	230.315	4	↓ MOL2 SDF SMILES Flexibase

41633392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol (1R)-1-[4-(aminomethyl)phenyl]-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)	-0.37	2.95	-55.44	4	5	1	79	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(aminomethyl)phenyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol (1S)-1-[4-(aminomethyl)phenyl]-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)	-0.37	2.89	-55.81	4	5	1	79	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-butan-1-amine (1R,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.38	6.84	-49.52	3	4	1	58	245.35	4	↓ MOL2 SDF SMILES Flexibase

41633451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-butan-1-amine (1R,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.38	6.93	-45.49	3	4	1	58	245.35	4	↓ MOL2 SDF SMILES Flexibase

41633453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-butan-1-amine (1S,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.38	7	-44.49	3	4	1	58	245.35	4	↓ MOL2 SDF SMILES Flexibase

41633455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-butan-1-amine (1S,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.38	7.13	-39.3	3	4	1	58	245.35	4	↓ MOL2 SDF SMILES Flexibase

41633465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-ethylphenyl)propan-1-amine (1S,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	0.03	7.74	-39.1	3	4	1	58	259.377	4	↓ MOL2 SDF SMILES Flexibase

41633467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-ethylphenyl)propan-1-amine (1R,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	0.03	7.49	-45.55	3	4	1	58	259.377	4	↓ MOL2 SDF SMILES Flexibase

41633469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-ethylphenyl)propan-1-amine (1S,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	0.03	7.49	-45.47	3	4	1	58	259.377	4	↓ MOL2 SDF SMILES Flexibase

41633471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-ethylphenyl)propan-1-amine (1R,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	0.03	7.75	-38.58	3	4	1	58	259.377	4	↓ MOL2 SDF SMILES Flexibase

41633480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(o-tolyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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	5.75	-50.65	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(o-tolyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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	6.1	-42.96	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-propoxyphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.32	6.31	-53.37	3	5	1	68	275.376	6	↓ MOL2 SDF SMILES Flexibase

41633486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-propoxyphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.32	6.62	-45.99	3	5	1	68	275.376	6	↓ MOL2 SDF SMILES Flexibase

41633492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-propylphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	0.05	7.5	-51.16	3	4	1	58	259.377	5	↓ MOL2 SDF SMILES Flexibase

41633494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-propylphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	0.05	7.81	-43.27	3	4	1	58	259.377	5	↓ MOL2 SDF SMILES Flexibase

41633496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methoxy-5-methyl-phenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.82	5.33	-50.62	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methoxy-5-methyl-phenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.82	5.67	-40.61	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)propan-1-amine (1S,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.44	6.97	-39.02	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

41633510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)propan-1-amine (1R,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.44	6.72	-45.42	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

41633512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)propan-1-amine (1S,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.44	6.72	-45.35	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

41633514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)propan-1-amine (1R,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.44	6.98	-38.48	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

41633516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)propan-1-amine (1R,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.83	5.6	-41.39	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)propan-1-amine (1R,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.83	5.36	-47.84	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)propan-1-amine (1S,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.83	5.35	-47.95	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)propan-1-amine (1S,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.83	5.59	-41.55	3	5	1	68	261.349	4	↓ MOL2 SDF SMILES Flexibase

41633524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-isopropoxyphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.45	6.13	-54.54	3	5	1	68	275.376	5	↓ MOL2 SDF SMILES Flexibase

41633526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-isopropoxyphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.45	6.44	-46.2	3	5	1	68	275.376	5	↓ MOL2 SDF SMILES Flexibase

41633527

Analogs

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Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-1.19	4.58	-53.59	3	5	1	68	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633529

Analogs

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Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methoxyphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-1.19	4.89	-46.15	3	5	1	68	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633536

Analogs

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Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-1.22	4.57	-53.65	3	5	1	68	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-1.22	4.88	-44.49	3	5	1	68	247.322	4	↓ MOL2 SDF SMILES Flexibase

41633539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-ethoxyphenyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.87	5.59	-50.66	3	5	1	68	261.349	5	↓ MOL2 SDF SMILES Flexibase

41633541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-ethoxyphenyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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)	-0.87	5.92	-40.29	3	5	1	68	261.349	5	↓ MOL2 SDF SMILES Flexibase

41633558

Analogs

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Popular Name: (1S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)ethanamine (1S)-2-(3,5-dimethyl-1,2,4-triaz…

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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	5.96	-50.97	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(p-tolyl)ethanamine (1R)-2-(3,5-dimethyl-1,2,4-triaz…

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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	6.27	-43.17	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-dimethoxyphenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanamine (1R)-1-(2,4-dimethoxyphenyl)-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)	-1.21	3.97	-54.24	3	6	1	77	277.348	5	↓ MOL2 SDF SMILES Flexibase

41633562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-dimethoxyphenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanamine (1S)-1-(2,4-dimethoxyphenyl)-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)	-1.21	4.29	-43.65	3	6	1	77	277.348	5	↓ MOL2 SDF SMILES Flexibase

41633564

Analogs

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Popular Name: (1R,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-propan-1-amine (1R,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.89	6.31	-38.51	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-propan-1-amine (1R,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.89	6.06	-45.22	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-propan-1-amine (1S,2S)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.89	6.05	-45.27	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenyl-propan-1-amine (1S,2R)-2-(3,5-dimethyl-1,2,4-tr…

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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)	-0.89	6.29	-38.72	3	4	1	58	231.323	3	↓ MOL2 SDF SMILES Flexibase

41633572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanamine (1S)-1-(2,5-dimethylphenyl)-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)	-0.43	6.49	-50.62	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

41633574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanamine (1R)-1-(2,5-dimethylphenyl)-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)	-0.43	6.64	-42.61	3	4	1	58	245.35	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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