ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61405889

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	9.25	-46.96	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.96	-12.07	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61405892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(5-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	9.01	-39.9	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.99	-12.82	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61405893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(5-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	8.97	-40.5	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	9.01	-12.44	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61405896

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	9.27	-47.32	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.97	-13.28	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61405899

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.69	-45.13	3	4	1	58	311.843	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.34	-10.77	2	4	0	56	310.835	4	↓ MOL2 SDF SMILES Flexibase

61405902

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.63	-45.19	3	4	1	58	311.843	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.3	-11.78	2	4	0	56	310.835	4	↓ MOL2 SDF SMILES Flexibase

61405906

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.71	9.04	-49.23	3	4	1	58	339.897	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.73	-11.21	2	4	0	56	338.889	5	↓ MOL2 SDF SMILES Flexibase

61405909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(5-chloro-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.71	8.82	-42.63	3	4	1	58	339.897	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.51	-10.67	2	4	0	56	338.889	5	↓ MOL2 SDF SMILES Flexibase

61405911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(5-chloro-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.71	8.77	-43.17	3	4	1	58	339.897	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.48	-10.69	2	4	0	56	338.889	5	↓ MOL2 SDF SMILES Flexibase

61405915

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.71	9.06	-49.64	3	4	1	58	339.897	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.75	-10.89	2	4	0	56	338.889	5	↓ MOL2 SDF SMILES Flexibase

61405920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(5-bromo-2-thienyl)-2-([1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.79	-45.16	3	4	1	58	356.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.45	-10.79	2	4	0	56	355.286	4	↓ MOL2 SDF SMILES Flexibase

61405923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(5-bromo-2-thienyl)-2-([1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.74	-45.22	3	4	1	58	356.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.4	-11.8	2	4	0	56	355.286	4	↓ MOL2 SDF SMILES Flexibase

61405927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.34	-40.64	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.89	-12.1	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61405931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.27	-54.89	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.97	-12.7	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61405933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.3	-55.32	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.95	-12.36	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61405935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.35	-40.58	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.98	-13.11	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61405996

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	7.06	-42.54	3	4	1	58	277.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.72	-11.78	2	4	0	56	276.39	4	↓ MOL2 SDF SMILES Flexibase

61405999

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	7.01	-42.58	3	4	1	58	277.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.67	-12.72	2	4	0	56	276.39	4	↓ MOL2 SDF SMILES Flexibase

61406001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.37	7.62	-48.26	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.68	-11.21	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.37	7.36	-40.91	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.36	-12.51	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.37	7.32	-41.43	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.35	-12.74	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.37	7.65	-48.41	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.51	-11.73	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406015

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.19	7.84	-42.46	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.48	-12.04	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406021

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.19	7.9	-42.13	3	4	1	58	291.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.47	-13.01	2	4	0	56	290.417	4	↓ MOL2 SDF SMILES Flexibase

61406024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.23	-49.39	3	4	1	58	305.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.88	-12.02	2	4	0	56	304.444	4	↓ MOL2 SDF SMILES Flexibase

61406028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.04	-41.08	3	4	1	58	305.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.82	-12.15	2	4	0	56	304.444	4	↓ MOL2 SDF SMILES Flexibase

61406032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.05	-41.27	3	4	1	58	305.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.87	-12.7	2	4	0	56	304.444	4	↓ MOL2 SDF SMILES Flexibase

61406035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.16	-49.28	3	4	1	58	305.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.88	-12.92	2	4	0	56	304.444	4	↓ MOL2 SDF SMILES Flexibase

61406039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.15	-49.22	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.83	-11.25	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.92	-42.66	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.62	-10.67	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.87	-43.2	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.59	-10.7	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.17	-49.63	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.86	-10.94	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.64	9.03	-49.67	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.73	-11.88	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.64	9.05	-54.08	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.52	-11.02	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.64	9.1	-54.37	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.47	-11.37	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(4-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.64	9.05	-49.94	3	4	1	58	384.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.73	-12.7	2	4	0	56	383.34	5	↓ MOL2 SDF SMILES Flexibase

61406234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.96	-48.15	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.82	-11.7	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61406238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.93	-51.54	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.68	-12.42	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61406239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.94	-52.21	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.59	-12	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61406243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3-methyl-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(3-methyl-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.02	-48.56	3	4	1	58	319.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	8.74	-12.15	2	4	0	56	318.471	5	↓ MOL2 SDF SMILES Flexibase

61406245

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.24	-50.35	3	4	1	58	325.87	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.97	-12.06	2	4	0	56	324.862	4	↓ MOL2 SDF SMILES Flexibase

61406250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(5-chloro-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.98	-43.43	3	4	1	58	325.87	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.96	-11.2	2	4	0	56	324.862	4	↓ MOL2 SDF SMILES Flexibase

61406253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(5-chloro-2-thienyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.95	-43.87	3	4	1	58	325.87	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.99	-11.55	2	4	0	56	324.862	4	↓ MOL2 SDF SMILES Flexibase

61406256

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.27	-50.58	3	4	1	58	325.87	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.95	-11.14	2	4	0	56	324.862	4	↓ MOL2 SDF SMILES Flexibase

61406260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.30	8.35	-50.36	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.07	-12.13	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61406264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.30	8.08	-43.42	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.06	-11.18	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61406268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.30	8.05	-43.9	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.1	-11.58	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61406273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.30	8.38	-50.55	3	4	1	58	370.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.05	-11.14	2	4	0	56	369.313	4	↓ MOL2 SDF SMILES Flexibase

61406329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	8.5	-46.22	3	4	1	58	305.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.16	-12.33	2	4	0	56	304.444	5	↓ MOL2 SDF SMILES Flexibase

61406332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(2-thienyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(2-thienyl)-1-([1,2,4]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	8.48	-51.66	3	4	1	58	305.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.17	-12.05	2	4	0	56	304.444	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 214151
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 214151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214151&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "214151"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations