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

17971386

Analogs

3501571
7440417
10231550

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone 1-[(2S,6R)-2,6-dimethyl-1-piperi…

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)	3.79	11.35	-11.56	0	5	0	51	358.511	5	↓ MOL2 SDF SMILES Flexibase

22660234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(4-chlorophenyl)-4-hexy…

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)	4.47	10.75	-20.11	2	7	0	94	464.035	10	↓ MOL2 SDF SMILES Flexibase

22667439

Analogs

3401477

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[4-ethyl-5-(2-methoxypheny…

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)	1.73	6.58	-24.44	2	8	0	103	403.508	7	↓ MOL2 SDF SMILES Flexibase

22667512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(4-tert-butylphenyl)-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)	3.43	9.48	-18.75	2	7	0	94	429.59	7	↓ MOL2 SDF SMILES Flexibase

22667515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[4-allyl-5-(4-tert-butylph…

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)	3.70	10.04	-20.46	2	7	0	94	441.601	8	↓ MOL2 SDF SMILES Flexibase

22670955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2,4-dichlorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(2,4-dichlorophenyl)-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)	3.76	9.28	-20.82	2	7	0	94	470.426	7	↓ MOL2 SDF SMILES Flexibase

13254024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-(2-fluorophenyl)-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)	3.10	11.36	-60.83	0	7	-1	91	419.502	7	↓ MOL2 SDF SMILES Flexibase

13254026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-(2-fluorophenyl)-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)	3.10	11.35	-60.7	0	7	-1	91	419.502	7	↓ MOL2 SDF SMILES Flexibase

13254030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-(2-fluorophenyl)-4-isob…

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)	3.10	11.33	-58.7	0	7	-1	91	419.502	7	↓ MOL2 SDF SMILES Flexibase

13254046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-(2-fluorophenyl)-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)	1.77	12.19	-70.39	0	7	-1	91	419.502	7	↓ MOL2 SDF SMILES Flexibase

13254049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-(2-fluorophenyl)-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)	1.77	12	-69.65	0	7	-1	91	419.502	7	↓ MOL2 SDF SMILES Flexibase

13254829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-(4-chlorophenyl)-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)	3.42	11.39	-56.03	0	7	-1	91	421.93	7	↓ MOL2 SDF SMILES Flexibase

13254831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-(4-chlorophenyl)-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)	3.42	11.38	-55.99	0	7	-1	91	421.93	7	↓ MOL2 SDF SMILES Flexibase

13254844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-(4-chlorophenyl)-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)	2.09	12.2	-64.15	0	7	-1	91	421.93	7	↓ MOL2 SDF SMILES Flexibase

13254846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-(4-chlorophenyl)-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)	2.09	12.22	-64.57	0	7	-1	91	421.93	7	↓ MOL2 SDF SMILES Flexibase

13255085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3R)-1-[2-[[5-(2-chlorophenyl)-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)	2.75	10.48	-61.22	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3S)-1-[2-[[5-(2-chlorophenyl)-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)	2.75	10.5	-61.21	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255089

Analogs

11314400

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carbox 1-[2-[[5-(2-chlorophenyl)-4-(3-m…

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	10.49	-59.88	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-c (2R)-1-[2-[[5-(2-chlorophenyl)-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)	1.41	11.34	-69.9	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-c (2S)-1-[2-[[5-(2-chlorophenyl)-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)	1.41	11.45	-70.88	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3R)-1-[2-[[4-isopropyl-5-(4-met…

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)	2.66	9.7	-57.78	0	8	-1	100	417.511	7	↓ MOL2 SDF SMILES Flexibase

13255110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3S)-1-[2-[[4-isopropyl-5-(4-met…

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)	2.66	9.73	-57.77	0	8	-1	100	417.511	7	↓ MOL2 SDF SMILES Flexibase

13255128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2R)-1-[2-[[4-isopropyl-5-(4-met…

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)	1.33	10.58	-66.91	0	8	-1	100	417.511	7	↓ MOL2 SDF SMILES Flexibase

13255130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2S)-1-[2-[[4-isopropyl-5-(4-met…

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)	1.33	10.55	-67.02	0	8	-1	100	417.511	7	↓ MOL2 SDF SMILES Flexibase

13255396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3R)-1-[2-[[5-(4-chlorophenyl)-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)	2.80	10.44	-57.62	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3S)-1-[2-[[5-(4-chlorophenyl)-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)	2.80	10.44	-57.54	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-c (2R)-1-[2-[[5-(4-chlorophenyl)-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)	1.46	11.27	-65.96	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-c (2S)-1-[2-[[5-(4-chlorophenyl)-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)	1.46	11.29	-66.23	0	8	-1	100	451.956	9	↓ MOL2 SDF SMILES Flexibase

13255497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[(4-allyl-5-phenyl-1,2…

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)	2.51	10.65	-57.07	0	7	-1	91	385.469	7	↓ MOL2 SDF SMILES Flexibase

13255499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[(4-allyl-5-phenyl-1,2…

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)	2.51	10.61	-58.11	0	7	-1	91	385.469	7	↓ MOL2 SDF SMILES Flexibase

13255503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-allyl-5-phenyl-1,2,4-tr…

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)	2.51	10.6	-56.31	0	7	-1	91	385.469	7	↓ MOL2 SDF SMILES Flexibase

13255517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[(4-allyl-5-phenyl-1,2…

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)	1.17	11.52	-65.65	0	7	-1	91	385.469	7	↓ MOL2 SDF SMILES Flexibase

13255520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[(4-allyl-5-phenyl-1,2…

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)	1.17	11.5	-65.29	0	7	-1	91	385.469	7	↓ MOL2 SDF SMILES Flexibase

13255584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-(4-chlorophenyl)-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)	2.54	9.83	-56.8	0	7	-1	91	393.876	5	↓ MOL2 SDF SMILES Flexibase

13255586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-(4-chlorophenyl)-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)	2.54	9.82	-56.83	0	7	-1	91	393.876	5	↓ MOL2 SDF SMILES Flexibase

13255604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-(4-chlorophenyl)-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)	1.21	10.66	-64.75	0	7	-1	91	393.876	5	↓ MOL2 SDF SMILES Flexibase

13255606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-(4-chlorophenyl)-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)	1.21	10.67	-65.05	0	7	-1	91	393.876	5	↓ MOL2 SDF SMILES Flexibase

13256280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-(4-chlorophenyl)-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)	2.92	10.64	-56.5	0	7	-1	91	407.903	6	↓ MOL2 SDF SMILES Flexibase

13256282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-(4-chlorophenyl)-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)	2.92	10.64	-56.39	0	7	-1	91	407.903	6	↓ MOL2 SDF SMILES Flexibase

13256286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-(4-chlorophenyl)-4-ethy…

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)	2.92	10.64	-54.27	0	7	-1	91	407.903	6	↓ MOL2 SDF SMILES Flexibase

13256301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-(4-chlorophenyl)-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)	1.58	11.46	-64.42	0	7	-1	91	407.903	6	↓ MOL2 SDF SMILES Flexibase

13256303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-(4-chlorophenyl)-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)	1.58	11.47	-64.83	0	7	-1	91	407.903	6	↓ MOL2 SDF SMILES Flexibase

13256407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[(4-ethyl-5-phenyl-1,2…

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)	2.24	10.11	-57.95	0	7	-1	91	373.458	6	↓ MOL2 SDF SMILES Flexibase

13256410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[(4-ethyl-5-phenyl-1,2…

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)	2.24	10.12	-57.92	0	7	-1	91	373.458	6	↓ MOL2 SDF SMILES Flexibase

13256415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-ethyl-5-phenyl-1,2,4-tr…

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)	2.24	10.11	-56.01	0	7	-1	91	373.458	6	↓ MOL2 SDF SMILES Flexibase

13256431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[(4-ethyl-5-phenyl-1,2…

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)	0.91	10.96	-66.37	0	7	-1	91	373.458	6	↓ MOL2 SDF SMILES Flexibase

13256433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[(4-ethyl-5-phenyl-1,2…

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)	0.91	10.96	-66.74	0	7	-1	91	373.458	6	↓ MOL2 SDF SMILES Flexibase

13256562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3R)-1-[2-[[5-(4-chlorophenyl)-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)	3.17	11.41	-57.59	0	8	-1	100	465.983	10	↓ MOL2 SDF SMILES Flexibase

13256563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3S)-1-[2-[[5-(4-chlorophenyl)-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)	3.17	11.41	-57.53	0	8	-1	100	465.983	10	↓ MOL2 SDF SMILES Flexibase

13256566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2R)-1-[2-[[5-(4-chlorophenyl)-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)	1.84	12.23	-65.97	0	8	-1	100	465.983	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40434
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 = 40434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40434&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": "40434"        

    });
</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