ZINC 12

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ZINC Item

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36636731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-3-[(2-ethoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine 8-chloro-3-[(2-ethoxyphenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	11.63	-8.94	0	4	0	39	387.814	6	↓ MOL2 SDF SMILES Flexibase

22708535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dichloro-3-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine 6,8-dichloro-3-[(3-fluorophenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	10.92	-8.62	0	3	0	30	328.199	3	↓ MOL2 SDF SMILES Flexibase

61405419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chloro-3-nitro-phenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine 3-[(4-chloro-3-nitro-phenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	10.98	-16.77	0	6	0	76	320.761	4	↓ MOL2 SDF SMILES Flexibase

61405424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chloro-5-nitro-phenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine 3-[(2-chloro-5-nitro-phenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	11.04	-14.58	0	6	0	76	320.761	4	↓ MOL2 SDF SMILES Flexibase

61405604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 4-methoxy-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)	2.34	7.12	-15.05	2	5	0	65	286.36	4	↓ MOL2 SDF SMILES Flexibase

61405607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 2-methoxy-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)	2.75	7.18	-13.69	2	5	0	65	286.36	4	↓ MOL2 SDF SMILES Flexibase

61405609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)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)	2.85	7.93	-13.18	2	4	0	56	274.324	3	↓ MOL2 SDF SMILES Flexibase

61405612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 3-bromo-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)	3.48	8.38	-13.46	2	4	0	56	335.23	3	↓ MOL2 SDF SMILES Flexibase

61405615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 2-chloro-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)	3.37	8.34	-12.46	2	4	0	56	290.779	3	↓ MOL2 SDF SMILES Flexibase

61405620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 4-chloro-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)	2.96	8.19	-13.91	2	4	0	56	290.779	3	↓ MOL2 SDF SMILES Flexibase

61405641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 4-ethoxy-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)	2.71	8.04	-15.04	2	5	0	65	300.387	5	↓ MOL2 SDF SMILES Flexibase

61405655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)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)	2.33	7.76	-13.12	2	4	0	56	256.334	3	↓ MOL2 SDF SMILES Flexibase

61405662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)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)	1.51	4.62	-18.15	4	6	0	99	299.359	4	↓ MOL2 SDF SMILES Flexibase

61405665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenol 2-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)	2.47	5.02	-14.19	3	5	0	76	272.333	3	↓ MOL2 SDF SMILES Flexibase

61405669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenol 4-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)	2.27	4.97	-14.7	3	5	0	76	272.333	3	↓ MOL2 SDF SMILES Flexibase

61405673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 2-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)	3.11	8.41	-13.05	2	4	0	56	270.361	3	↓ MOL2 SDF SMILES Flexibase

61405685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline 3-bromo-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)	3.09	8.28	-13.95	2	4	0	56	335.23	3	↓ MOL2 SDF SMILES Flexibase

61405709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)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)	2.71	7.86	-12.56	2	4	0	56	256.334	3	↓ MOL2 SDF SMILES Flexibase

61405728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)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)	3.37	8.38	-12.07	2	4	0	56	290.779	3	↓ MOL2 SDF SMILES Flexibase

61405735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline 4-[(1S)-1-([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)	2.72	8.37	-12.79	2	4	0	56	270.361	3	↓ MOL2 SDF SMILES Flexibase

61405738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline 4-[(1R)-1-([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)	2.72	8.38	-12.82	2	4	0	56	270.361	3	↓ MOL2 SDF SMILES Flexibase

61405742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline 3-[(1S)-1-([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)	2.69	8.37	-12.78	2	4	0	56	270.361	3	↓ MOL2 SDF SMILES Flexibase

61405747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline 3-[(1R)-1-([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)	2.69	8.37	-12.73	2	4	0	56	270.361	3	↓ MOL2 SDF SMILES Flexibase

61405751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(p-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(p-tolyl)-1-([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)	2.92	9.07	-49.51	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	9.29	-11.54	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(p-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(p-tolyl)-1-([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)	2.92	8.85	-42.13	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	9	-11.41	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(p-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(p-tolyl)-1-([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)	2.92	8.89	-42.01	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.82	-12.61	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(p-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(p-tolyl)-1-([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)	2.92	9.06	-49.52	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	9.01	-11.69	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-chlorophenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(4-chlorophenyl)-1-([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)	3.15	8.87	-52.62	3	4	1	58	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.61	-12.45	2	4	0	56	318.833	4	↓ MOL2 SDF SMILES Flexibase

61405765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-chlorophenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(4-chlorophenyl)-1-([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)	3.15	8.69	-45.29	3	4	1	58	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.38	-11.89	2	4	0	56	318.833	4	↓ MOL2 SDF SMILES Flexibase

61405769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-chlorophenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(4-chlorophenyl)-1-([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)	3.15	8.74	-45.28	3	4	1	58	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.65	-12.08	2	4	0	56	318.833	4	↓ MOL2 SDF SMILES Flexibase

61405776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-chlorophenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(4-chlorophenyl)-1-([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)	3.15	8.93	-52.81	3	4	1	58	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.61	-11.69	2	4	0	56	318.833	4	↓ MOL2 SDF SMILES Flexibase

61405777

Analogs

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Popular Name: (2S)-2-(m-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(m-tolyl)-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)	2.50	8.43	-43.6	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	8.1	-13.14	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(m-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(m-tolyl)-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)	2.50	8.47	-43.15	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	8.14	-11.99	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405786

Analogs

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Popular Name: (2S)-2-(3-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(3-methoxyphenyl)-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)	2.10	7.05	-44.69	3	5	1	67	301.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.73	-15.96	2	5	0	65	300.387	5	↓ MOL2 SDF SMILES Flexibase

61405791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(3-methoxyphenyl)-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)	2.10	7.1	-44.21	3	5	1	67	301.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.76	-13.61	2	5	0	65	300.387	5	↓ MOL2 SDF SMILES Flexibase

61405793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(o-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(o-tolyl)-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)	2.47	8.44	-42.51	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.11	-12.34	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(o-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(o-tolyl)-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)	2.47	8.47	-42.4	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.91	-13.22	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(2-methoxyphenyl)-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)	2.08	7.39	-44.04	3	5	1	67	301.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.04	-14.25	2	5	0	65	300.387	5	↓ MOL2 SDF SMILES Flexibase

61405804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(2-methoxyphenyl)-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)	2.08	7.31	-42.2	3	5	1	67	301.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.98	-14.55	2	5	0	65	300.387	5	↓ MOL2 SDF SMILES Flexibase

61405875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(m-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(m-tolyl)-1-([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)	2.90	9.06	-49.64	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.73	-12.01	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(m-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(m-tolyl)-1-([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)	2.90	8.85	-41.87	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	9.02	-10.44	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(m-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(m-tolyl)-1-([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)	2.90	8.88	-41.88	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.63	-11.96	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(m-tolyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(m-tolyl)-1-([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)	2.90	9.05	-49.53	3	4	1	58	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.71	-12.98	2	4	0	56	298.415	4	↓ MOL2 SDF SMILES Flexibase

61405938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-phenyl-1-([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)	2.47	8.35	-49.51	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.03	-11.96	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-phenyl-1-([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)	2.47	8.17	-42.03	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.31	-11.4	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-phenyl-1-([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)	2.47	8.22	-41.95	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.9	-12.35	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-phenyl-1-([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)	2.47	8.41	-49.67	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.09	-12.82	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(p-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(p-tolyl)-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)	2.52	8.44	-43.67	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	8.1	-13.11	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(p-tolyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(p-tolyl)-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)	2.52	8.48	-43.21	3	4	1	58	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	8.15	-11.93	2	4	0	56	284.388	4	↓ MOL2 SDF SMILES Flexibase

61405957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-fluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(3-fluorophenyl)-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)	2.21	7.88	-46.44	3	4	1	58	289.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	7.55	-12.58	2	4	0	56	288.351	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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