ZINC 12

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ZINC Item

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61700467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-([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)	3.94	10.1	-53.07	2	4	1	47	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.93	-13.1	1	4	0	42	318.833	4	↓ MOL2 SDF SMILES Flexibase

61700468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-([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)	3.94	10.1	-51.28	2	4	1	47	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.93	-14.26	1	4	0	42	318.833	4	↓ MOL2 SDF SMILES Flexibase

61700469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-chloro-4-([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)	1.69	8.34	-58.96	3	4	1	58	305.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	8.03	-13.44	2	4	0	56	304.806	3	↓ MOL2 SDF SMILES Flexibase

61700470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-chloro-4-([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)	1.69	8.33	-56.97	3	4	1	58	305.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	7.99	-14.65	2	4	0	56	304.806	3	↓ MOL2 SDF SMILES Flexibase

61700471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-([1,2,4]triazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	10.16	-52.87	2	4	1	47	364.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.99	-12.85	1	4	0	42	363.284	4	↓ MOL2 SDF SMILES Flexibase

61700472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-([1,2,4]triazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	10.16	-51.16	2	4	1	47	364.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.99	-14.02	1	4	0	42	363.284	4	↓ MOL2 SDF SMILES Flexibase

61700473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-([1,2,4]triazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	8.4	-58.79	3	4	1	58	350.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	8.09	-13.12	2	4	0	56	349.257	3	↓ MOL2 SDF SMILES Flexibase

61700474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-([1,2,4]triazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	8.39	-56.8	3	4	1	58	350.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	8.06	-14.39	2	4	0	56	349.257	3	↓ MOL2 SDF SMILES Flexibase

61702129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 2-methyl-5-([1,2,4]triazolo[4,3-…

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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)	3.08	7.77	-14.59	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

13273221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(diethylsulfamoyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoic 5-(diethylsulfamoyl)-2-([1,2,4]t…

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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)	2.78	8.08	-71.9	0	8	-1	108	405.481	7	↓ MOL2 SDF SMILES Flexibase

13273224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-nitro-5-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoic 2-nitro-5-([1,2,4]triazolo[4,5-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)	3.20	9.28	-69.89	0	8	-1	116	315.29	4	↓ MOL2 SDF SMILES Flexibase

13273226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-nitro-4-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoyl]amino]acetic 2-[[3-nitro-4-([1,2,4]triazolo[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)	0.63	6.94	-59.08	1	10	-1	145	372.342	6	↓ MOL2 SDF SMILES Flexibase

13273227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-nitro-4-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoyl]amino]propanoic (2S)-2-[[3-nitro-4-([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)	0.42	7.8	-60.41	1	10	-1	145	386.369	6	↓ MOL2 SDF SMILES Flexibase

13273229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-nitro-4-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)phenyl]prop-2-enoic (E)-3-[3-nitro-4-([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)	3.08	9.59	-62.49	0	8	-1	116	341.328	5	↓ MOL2 SDF SMILES Flexibase

13273231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-sulfamoyl-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoic 5-sulfamoyl-2-([1,2,4]triazolo[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)	1.41	3.32	-71.47	2	8	-1	130	349.373	4	↓ MOL2 SDF SMILES Flexibase

13273233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(methylsulfamoyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)benzoic 5-(methylsulfamoyl)-2-([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)	1.79	4.53	-71.89	1	8	-1	116	363.4	5	↓ MOL2 SDF SMILES Flexibase

61405401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic 2-([1,2,4]triazolo[4,3-a]pyridin…

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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)	2.74	9.3	-65.23	0	5	-1	70	270.293	3	↓ MOL2 SDF SMILES Flexibase

61405407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic 3-fluoro-2-([1,2,4]triazolo[4,3-…

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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)	2.86	9.59	-61.93	0	5	-1	70	288.283	3	↓ MOL2 SDF SMILES Flexibase

61405410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic 5-methyl-2-([1,2,4]triazolo[4,3-…

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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)	3.17	9.97	-65.98	0	5	-1	70	284.32	3	↓ MOL2 SDF SMILES Flexibase

61405413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic 5-chloro-2-([1,2,4]triazolo[4,3-…

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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)	3.40	9.81	-60.9	0	5	-1	70	304.738	3	↓ MOL2 SDF SMILES Flexibase

61405442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-3-(trifluoromethyl)aniline 4-([1,2,4]triazolo[4,3-a]pyridin…

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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)	3.12	7.46	-16.02	2	4	0	56	310.304	3	↓ MOL2 SDF SMILES Flexibase

61405447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 5-fluoro-2-([1,2,4]triazolo[4,3-…

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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)	2.79	7.12	-13.27	2	4	0	56	260.297	2	↓ MOL2 SDF SMILES Flexibase

61405463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 2-fluoro-6-([1,2,4]triazolo[4,3-…

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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)	2.77	7.14	-14.18	2	4	0	56	260.297	2	↓ MOL2 SDF SMILES Flexibase

61405467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3-([1,2,4]triazolo[4,3-a]pyridin…

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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)	2.27	7	-14.41	2	4	0	56	242.307	2	↓ MOL2 SDF SMILES Flexibase

61405469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 5-chloro-2-([1,2,4]triazolo[4,3-…

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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)	3.31	7.57	-12.92	2	4	0	56	276.752	2	↓ MOL2 SDF SMILES Flexibase

61405471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5-(trifluoromethyl)aniline 2-([1,2,4]triazolo[4,3-a]pyridin…

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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)	3.52	8.07	-13.31	2	4	0	56	310.304	3	↓ MOL2 SDF SMILES Flexibase

61405478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 4-([1,2,4]triazolo[4,3-a]pyridin…

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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)	2.29	7	-14.5	2	4	0	56	242.307	2	↓ MOL2 SDF SMILES Flexibase

61405480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-2-(trifluoromethyl)aniline 4-([1,2,4]triazolo[4,3-a]pyridin…

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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)	3.52	8.15	-14.59	2	4	0	56	310.304	3	↓ MOL2 SDF SMILES Flexibase

61405482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3-chloro-2-([1,2,4]triazolo[4,3-…

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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)	3.28	7.52	-14.81	2	4	0	56	276.752	2	↓ MOL2 SDF SMILES Flexibase

61405487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 2-([1,2,4]triazolo[4,3-a]pyridin…

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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)	2.65	7.05	-13.73	2	4	0	56	242.307	2	↓ MOL2 SDF SMILES Flexibase

61405493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3-fluoro-4-([1,2,4]triazolo[4,3-…

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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)	2.38	7.03	-16.58	2	4	0	56	260.297	2	↓ MOL2 SDF SMILES Flexibase

61405495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzenesulfonamide 3-amino-4-([1,2,4]triazolo[4,3-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)	1.32	2.02	-21.11	4	7	0	116	321.387	3	↓ MOL2 SDF SMILES Flexibase

61405499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3-methyl-4-([1,2,4]triazolo[4,3-…

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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)	2.67	7.56	-14.39	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

61405502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 5-methyl-2-([1,2,4]triazolo[4,3-…

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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)	3.08	7.72	-13.74	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

61405513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 2-methyl-4-([1,2,4]triazolo[4,3-…

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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)	3.08	7.76	-14.66	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

61405516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3-fluoro-5-([1,2,4]triazolo[4,3-…

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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)	2.38	7.06	-14.6	2	4	0	56	260.297	2	↓ MOL2 SDF SMILES Flexibase

61405519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3,4-difluoro-2-([1,2,4]triazolo[…

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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)	2.88	7.17	-17.32	2	4	0	56	278.287	2	↓ MOL2 SDF SMILES Flexibase

61405521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 4-methyl-3-([1,2,4]triazolo[4,3-…

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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)	2.67	7.57	-14.31	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

61405525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 5-nitro-2-([1,2,4]triazolo[4,3-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)	2.59	6.98	-17.31	2	7	0	102	287.304	3	↓ MOL2 SDF SMILES Flexibase

61405528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 4-fluoro-2-([1,2,4]triazolo[4,3-…

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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)	2.79	7.12	-13.91	2	4	0	56	260.297	2	↓ MOL2 SDF SMILES Flexibase

61405534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzenesulfonamide 3-amino-5-([1,2,4]triazolo[4,3-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)	0.92	1.96	-22.62	4	7	0	116	321.387	3	↓ MOL2 SDF SMILES Flexibase

61405538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 3,5-difluoro-4-([1,2,4]triazolo[…

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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)	2.48	7.07	-16.76	2	4	0	56	278.287	2	↓ MOL2 SDF SMILES Flexibase

61405548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methylsulfonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 5-methylsulfonyl-2-([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)	1.50	4.6	-22.81	2	6	0	90	320.399	3	↓ MOL2 SDF SMILES Flexibase

61405568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzamide 3-amino-4-([1,2,4]triazolo[4,3-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)	1.45	3.85	-19.29	4	6	0	99	285.332	3	↓ MOL2 SDF SMILES Flexibase

61405574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile 3-amino-4-([1,2,4]triazolo[4,3-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)	2.38	7.46	-14.74	2	5	0	80	267.317	2	↓ MOL2 SDF SMILES Flexibase

61405584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile 5-amino-2-([1,2,4]triazolo[4,3-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)	1.98	7.28	-17.98	2	5	0	80	267.317	2	↓ MOL2 SDF SMILES Flexibase

61406534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile 3-fluoro-4-([1,2,4]triazolo[4,3-…

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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)	3.06	9.55	-16.19	0	4	0	54	270.292	2	↓ MOL2 SDF SMILES Flexibase

61406542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile 4-methyl-2-([1,2,4]triazolo[4,3-…

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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)	3.35	10.07	-17.28	0	4	0	54	266.329	2	↓ MOL2 SDF SMILES Flexibase

61406550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile 5-chloro-2-([1,2,4]triazolo[4,3-…

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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)	3.58	9.91	-15.82	0	4	0	54	286.747	2	↓ MOL2 SDF SMILES Flexibase

61406669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzamidine 5-chloro-N'-hydroxy-2-([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)	2.14	6.11	-15.54	3	6	0	89	319.777	3	↓ MOL2 SDF SMILES Flexibase

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