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

22357304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-methylcyclohexyl)-2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2R)-N-(4-methylcyclohexyl)-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)	3.50	12.55	-12.12	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

22357305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-methylcyclohexyl)-2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2S)-N-(4-methylcyclohexyl)-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)	3.50	12.54	-12.11	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

36636587

Analogs

11023970
4417640

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-ethyl-2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-cyclohexyl-N-ethyl-2-[[5-methy…

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)	4.01	13.42	-11.72	0	5	0	51	372.538	6	↓ MOL2 SDF SMILES Flexibase

36636621

Analogs

4510318

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-ethyl-2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-cyclohexyl-N-ethyl-2-[[4-(o-to…

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)	3.90	13.18	-10.92	0	5	0	51	358.511	6	↓ MOL2 SDF SMILES Flexibase

12538188

Analogs

12538190
12538192
2616597
4895132
4895133

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1R,2S,3R)-2,3-dimethylcycloh…

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)	3.37	11.18	-12.78	1	6	0	69	374.51	6	↓ MOL2 SDF SMILES Flexibase

12538190

Analogs

12538192
2616597
4894951
4894953

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1S,2S,3R)-2,3-dimethylcycloh…

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)	3.37	10.79	-13.29	1	6	0	69	374.51	6	↓ MOL2 SDF SMILES Flexibase

12538192

Analogs

2616597
4895132
4895133

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1S,2S,3S)-2,3-dimethylcycloh…

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)	3.37	10.55	-13.3	1	6	0	69	374.51	6	↓ MOL2 SDF SMILES Flexibase

22718701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1R)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohe 2-[[4-(4-chlorophenyl)-5-[(1R)-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)	3.58	12.76	-42.39	2	6	1	64	437.033	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	10.26	-11.23	1	6	0	63	436.025	7	↓ MOL2 SDF SMILES Flexibase

22718703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohe 2-[[4-(4-chlorophenyl)-5-[(1S)-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)	3.58	13.14	-41.03	2	6	1	64	437.033	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	10.73	-10.93	1	6	0	63	436.025	7	↓ MOL2 SDF SMILES Flexibase

58004899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-diethyl-cyclohexanecarb 1-[[2-[[4-(3,4-dimethylphenyl)-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)	3.87	13.77	-19.56	1	7	0	80	443.617	8	↓ MOL2 SDF SMILES Flexibase

58324699

Analogs

4510318
25755327

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide N-cyclohexyl-2-[[4-(2-ethylpheny…

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)	4.87	14.71	-10.35	0	5	0	51	386.565	8	↓ MOL2 SDF SMILES Flexibase

4891176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-acetamide N-cyclohexyl-2-[[4-(2-fluorophen…

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)	3.24	12	-14.33	0	5	0	51	348.447	5	↓ MOL2 SDF SMILES Flexibase

69049337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]aceta 2-[[4-(2,5-dimethylphenyl)-5-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)	4.24	12.69	-11.44	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

69049339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]aceta 2-[[4-(2,5-dimethylphenyl)-5-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)	4.24	12.3	-11.93	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

69049342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]aceta 2-[[4-(2,5-dimethylphenyl)-5-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)	4.24	12.3	-11.94	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

69049345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]aceta 2-[[4-(2,5-dimethylphenyl)-5-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)	4.24	12.69	-11.45	1	5	0	60	372.538	5	↓ MOL2 SDF SMILES Flexibase

41778391

Analogs

3398803

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-cyclohexyl-2-[[4-(2,5-dimethyl…

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)	4.00	11.44	-12.14	1	5	0	60	358.511	5	↓ MOL2 SDF SMILES Flexibase

41781050

Analogs

41781051
41781052
41781053

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]a N-[(1R,2S,3S)-2,3-dimethylcycloh…

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)	3.29	10.16	-12.04	1	6	0	69	388.537	6	↓ MOL2 SDF SMILES Flexibase

41781051

Analogs

41781052
41781053
41781050

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]a N-[(1S,2S,3S)-2,3-dimethylcycloh…

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)	3.29	10.32	-12.15	1	6	0	69	388.537	6	↓ MOL2 SDF SMILES Flexibase

41781052

Analogs

41781053
41781050
41781051

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]a N-[(1R,2S,3R)-2,3-dimethylcycloh…

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)	3.29	10.96	-11.62	1	6	0	69	388.537	6	↓ MOL2 SDF SMILES Flexibase

41781053

Analogs

41781050
41781051
41781052

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]a N-[(1S,2S,3R)-2,3-dimethylcycloh…

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)	3.29	10.56	-12.11	1	6	0	69	388.537	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94973
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 = 94973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94973&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": "94973"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results