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)	-0.51	4.87	-46.1	2	4	1	47	153.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	3.42	-8.56	1	4	0	43	152.201	3	↓ MOL2 SDF SMILES Flexibase

36339368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methyl-pentanoic (2S)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-1.01	8.57	-56.81	1	7	-1	100	311.387	8	↓ MOL2 SDF SMILES Flexibase

36339370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methyl-pentanoic (2R)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-1.01	8.57	-56.85	1	7	-1	100	311.387	8	↓ MOL2 SDF SMILES Flexibase

36865786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl(pentyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl(pent…

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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)	2.36	11.6	-50.68	0	6	-1	74	297.404	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	11.75	-35.91	1	6	0	75	298.412	9	↓ MOL2 SDF SMILES Flexibase

36865795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(2R)-2-methylbutyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(2R…

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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)	2.04	11.21	-50.87	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	11.36	-35.73	1	6	0	75	298.412	8	↓ MOL2 SDF SMILES Flexibase

36865796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(2S)-2-methylbutyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(2S…

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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)	2.04	10.73	-50.46	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	10.88	-35.72	1	6	0	75	298.412	8	↓ MOL2 SDF SMILES Flexibase

36865818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[1-ethylpropyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[1-ethylprop…

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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)	2.16	11.84	-51.05	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	11.99	-35.29	1	6	0	75	298.412	8	↓ MOL2 SDF SMILES Flexibase

36865827

Analogs

42778883
42778885

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[[(1R)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[[(1R)-1,2-d…

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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)	1.86	11.43	-50.77	0	6	-1	74	297.404	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	11.58	-35.17	1	6	0	75	298.412	7	↓ MOL2 SDF SMILES Flexibase

36865828

Analogs

42778883
42778885

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[[(1S)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[[(1S)-1,2-d…

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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)	1.86	11	-52.27	0	6	-1	74	297.404	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	11.16	-36.19	1	6	0	75	298.412	7	↓ MOL2 SDF SMILES Flexibase

36865868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(1R)-1-methylbutyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(1R…

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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	11.6	-50.85	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36865869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(1S)-1-methylbutyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(1S…

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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	11.6	-50.86	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36866456

Analogs

42778895
42867574

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-(diethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-(diethylamin…

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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)	1.16	9.92	-50.95	0	6	-1	74	269.35	7	↓ MOL2 SDF SMILES Flexibase

36866528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-(dipropylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-(dipropylami…

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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)	2.17	11.42	-50.5	0	6	-1	74	297.404	9	↓ MOL2 SDF SMILES Flexibase

36866536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[butyl(methyl)amino]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[butyl(methyl)amino]-4-cyc…

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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)	1.85	10.82	-50.72	0	6	-1	74	283.377	8	↓ MOL2 SDF SMILES Flexibase

36866542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[butyl(ethyl)amino]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[butyl(ethyl)amino]-4-cycl…

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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)	2.23	11.48	-51.03	0	6	-1	74	297.404	9	↓ MOL2 SDF SMILES Flexibase

36866555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[isopropyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[isopropyl(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)	1.09	9.81	-50.45	0	6	-1	74	269.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	9.96	-35.19	1	6	0	75	270.358	6	↓ MOL2 SDF SMILES Flexibase

36866604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-(dimethylami…

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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)	0.41	8.13	-52.08	0	6	-1	74	241.296	5	↓ MOL2 SDF SMILES Flexibase

36866657

Analogs

42778895

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl(propy…

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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	10.7	-50.95	0	6	-1	74	283.377	8	↓ MOL2 SDF SMILES Flexibase

36866667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(1R…

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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)	1.62	10.82	-50.77	0	6	-1	74	283.377	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	10.98	-35.29	1	6	0	75	284.385	7	↓ MOL2 SDF SMILES Flexibase

36866668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl-[(1S…

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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)	1.62	10.82	-50.69	0	6	-1	74	283.377	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	10.98	-35.28	1	6	0	75	284.385	7	↓ MOL2 SDF SMILES Flexibase

36866675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl(isobutyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl(isobu…

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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)	1.91	11.2	-51.08	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36866690

Analogs

42778895
42867574

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl(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)	0.79	9.28	-50.67	0	6	-1	74	255.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	9.43	-35.82	1	6	0	75	256.331	6	↓ MOL2 SDF SMILES Flexibase

36866696

Analogs

42778895
42778913
42778914

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl(isopropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl(isopr…

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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)	1.46	10.3	-52.12	0	6	-1	74	283.377	7	↓ MOL2 SDF SMILES Flexibase

36866717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[isobutyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[isobutyl(me…

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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)	1.53	10.57	-50.74	0	6	-1	74	283.377	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	10.23	-35.78	1	6	0	75	284.385	7	↓ MOL2 SDF SMILES Flexibase

36866727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl-[(1R)…

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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)	2.00	11.25	-51.11	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36866728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[ethyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[ethyl-[(1S)…

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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)	2.00	11.34	-51.21	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36866733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[isopropyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[isopropyl(p…

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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)	1.96	11.01	-51.5	0	6	-1	74	297.404	8	↓ MOL2 SDF SMILES Flexibase

36866751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopropyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopropyl-5-[methyl(prop…

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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)	1.29	10.04	-50.63	0	6	-1	74	269.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	10.19	-35.76	1	6	0	75	270.358	7	↓ MOL2 SDF SMILES Flexibase

36968535

Analogs

44614339
44614342

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-butanoic (2S)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-1.25	7.55	-56.37	1	7	-1	100	297.36	7	↓ MOL2 SDF SMILES Flexibase

36968537

Analogs

44614339
44614342

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-butanoic (2R)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-1.25	7.83	-55.48	1	7	-1	100	297.36	7	↓ MOL2 SDF SMILES Flexibase

36968808

Analogs

37993654
37993824

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methyl-amino]acetic 2-[[2-[(4-cyclopropyl-1,2,4-tria…

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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)	-1.57	7.83	-54.79	0	7	-1	91	269.306	6	↓ MOL2 SDF SMILES Flexibase

36977406

Analogs

37993824
28474031
28474028
11721638
7985573

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxy-propanoic (2S)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-3.01	3.08	-58.72	2	8	-1	120	285.305	7	↓ MOL2 SDF SMILES Flexibase

36977408

Analogs

37993824
28474031
28474028
11721638
7985573

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxy-propanoic (2R)-2-[[2-[(4-cyclopropyl-1,2,4…

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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)	-3.01	3.07	-59.18	2	8	-1	120	285.305	7	↓ MOL2 SDF SMILES Flexibase

68880655

Analogs

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Popular Name: (2R)-3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoro-propan-2-ol (2R)-3-[[5-(aminomethyl)-4-cyclo…

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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)	0.31	1.72	-54.92	4	5	1	79	283.299	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	1.32	-12.37	3	5	0	77	282.291	6	↓ MOL2 SDF SMILES Flexibase

68880659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoro-propan-2-ol (2S)-3-[[5-(aminomethyl)-4-cyclo…

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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)	0.31	1.7	-54.92	4	5	1	79	283.299	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	1.3	-12.28	3	5	0	77	282.291	6	↓ MOL2 SDF SMILES Flexibase

69054444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-propan-2-ol (2S)-1-[[5-(aminomethyl)-4-cyclo…

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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	0.57	-54.91	4	6	1	88	259.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	0.17	-12.62	3	6	0	86	258.347	7	↓ MOL2 SDF SMILES Flexibase

69054445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-propan-2-ol (2R)-1-[[5-(aminomethyl)-4-cyclo…

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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	0.6	-55.61	4	6	1	88	259.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	0.2	-12.56	3	6	0	86	258.347	7	↓ MOL2 SDF SMILES Flexibase

69055019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]oxyacetic 2-[[2-[(4-cyclopropyl-1,2,4-tria…

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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)	-0.95	6.88	-56.06	1	8	-1	109	271.278	7	↓ MOL2 SDF SMILES Flexibase

55470765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide 2-[(4-cyclopropyl-1,2,4-triazol-…

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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	2.32	-15.47	2	7	0	89	286.357	9	↓ MOL2 SDF SMILES Flexibase

65553058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-propan-2-ol 1-[(4-cyclopropyl-1,2,4-triazol-…

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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)	0.92	5.03	-10.69	1	4	0	51	213.306	4	↓ MOL2 SDF SMILES Flexibase

69732491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)butan-1-amine 4-(4-cyclopropyl-5-methyl-1,2,4-…

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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)	-0.46	5.09	-53.26	3	4	1	58	195.29	5	↓ MOL2 SDF SMILES Flexibase

69732507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-cyclopropyl-1,2,4-triazol-3-yl)butan-1-amine 4-(4-cyclopropyl-1,2,4-triazol-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)	-0.55	5.26	-52.57	3	4	1	58	181.263	5	↓ MOL2 SDF SMILES Flexibase

65588398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-cyclopropyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile 4-[(4-cyclopropyl-5-isopropyl-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)	1.62	8.87	-14.17	0	4	0	55	250.371	6	↓ MOL2 SDF SMILES Flexibase

69838305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(4-cyclopropyl-5-methyl-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)	-0.33	5.01	-57.45	3	4	1	58	195.29	4	↓ MOL2 SDF SMILES Flexibase

69838306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(4-cyclopropyl-5-methyl-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)	-0.33	5.01	-50.89	3	4	1	58	195.29	4	↓ MOL2 SDF SMILES Flexibase

69838321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-cyclopropyl-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(4-cyclopropyl-1,2,4-tria…

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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)	-0.41	5.22	-57.31	3	4	1	58	181.263	4	↓ MOL2 SDF SMILES Flexibase

69838322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-cyclopropyl-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(4-cyclopropyl-1,2,4-tria…

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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)	-0.41	5.22	-50.87	3	4	1	58	181.263	4	↓ MOL2 SDF SMILES Flexibase

69902531

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	3.68	-53.57	3	5	1	68	243.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	3.28	-11.82	2	5	0	66	242.348	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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