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

19436281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-cyclohexyl-1,2,4-triazol-3-yl)ethanamine (1R)-1-(4-cyclohexyl-1,2,4-triaz…

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)	-0.66	5.23	-47.41	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	4.88	-10.04	2	4	0	57	194.282	2	↓ MOL2 SDF SMILES Flexibase

19436283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-cyclohexyl-1,2,4-triazol-3-yl)ethanamine (1S)-1-(4-cyclohexyl-1,2,4-triaz…

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)	-0.66	5.23	-47.44	3	4	1	58	195.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	4.91	-6.9	2	4	0	57	194.282	2	↓ MOL2 SDF SMILES Flexibase

36866455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-(diethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclohexyl-5-(diethylamino…

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)	2.70	11.94	-48.88	0	6	-1	74	311.431	7	↓ MOL2 SDF SMILES Flexibase

36866554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-[isopropyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclohexyl-5-[isopropyl(me…

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)	2.63	11.54	-48.53	0	6	-1	74	311.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	11.69	-33.9	1	6	0	75	312.439	6	↓ MOL2 SDF SMILES Flexibase

36866602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclohexyl-5-(dimethylamin…

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)	1.95	10.04	-51.75	0	6	-1	74	283.377	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	10.34	-34.65	1	6	0	75	284.385	5	↓ MOL2 SDF SMILES Flexibase

36866689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-[ethyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclohexyl-5-[ethyl(methyl…

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)	2.33	11.15	-48.81	0	6	-1	74	297.404	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	11.3	-34.64	1	6	0	75	298.412	6	↓ MOL2 SDF SMILES Flexibase

36866750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclohexyl-5-[methyl(propy…

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)	2.83	11.9	-48.82	0	6	-1	74	311.431	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	12.06	-34.57	1	6	0	75	312.439	7	↓ MOL2 SDF SMILES Flexibase

66239094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (2S)-2-[(4-cyclohexyl-5-methyl-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)	2.25	10.62	-19.35	0	5	0	78	303.435	6	↓ MOL2 SDF SMILES Flexibase

66239095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile (2R)-2-[(4-cyclohexyl-5-methyl-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)	2.25	10.62	-19.35	0	5	0	78	303.435	6	↓ MOL2 SDF SMILES Flexibase

69677596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,2,4-triazole 3-chloro-4-[(1S,2R,4R)-2,4-dimet…

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)	2.61	7.7	-6.61	0	3	0	31	213.712	1	↓ MOL2 SDF SMILES Flexibase

69677599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,2,4-triazole 3-chloro-4-[(1S,2R,4S)-2,4-dimet…

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)	2.61	7.73	-6.54	0	3	0	31	213.712	1	↓ MOL2 SDF SMILES Flexibase

69677602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,2,4-triazole 3-chloro-4-[(1R,2R,4R)-2,4-dimet…

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)	2.61	8.91	-6.81	0	3	0	31	213.712	1	↓ MOL2 SDF SMILES Flexibase

69677605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,2,4-triazole 3-chloro-4-[(1R,2R,4S)-2,4-dimet…

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)	2.61	8.69	-6.72	0	3	0	31	213.712	1	↓ MOL2 SDF SMILES Flexibase

69677609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1R,2S,4S)-2,4-dimet…

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)	2.70	7.43	-8.71	0	3	0	31	227.739	1	↓ MOL2 SDF SMILES Flexibase

69677612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1S,2S,4S)-2,4-dimet…

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)	2.70	8.57	-8.08	0	3	0	31	227.739	1	↓ MOL2 SDF SMILES Flexibase

69677617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1R,2S,4R)-2,4-dimet…

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)	2.70	7.54	-8	0	3	0	31	227.739	1	↓ MOL2 SDF SMILES Flexibase

69677618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1S,2S,4R)-2,4-dimet…

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)	2.70	8.27	-8.27	0	3	0	31	227.739	1	↓ MOL2 SDF SMILES Flexibase

69677621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1R,2S,4S)-2,4-dimet…

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)	3.27	8.04	-8.35	0	3	0	31	241.766	2	↓ MOL2 SDF SMILES Flexibase

69677623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1S,2S,4S)-2,4-dimet…

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)	3.27	9.05	-7.64	0	3	0	31	241.766	2	↓ MOL2 SDF SMILES Flexibase

69677626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1R,2S,4R)-2,4-dimet…

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)	3.27	8.15	-7.56	0	3	0	31	241.766	2	↓ MOL2 SDF SMILES Flexibase

69677630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1S,2S,4R)-2,4-dimet…

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)	3.27	8.75	-7.79	0	3	0	31	241.766	2	↓ MOL2 SDF SMILES Flexibase

69732518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-1-amine 4-(4-cyclohexyl-1,2,4-triazol-3-…

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)	1.00	7.05	-52.06	3	4	1	58	223.344	5	↓ MOL2 SDF SMILES Flexibase

66060843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-cyclohexyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethyl-propan-1-ami (1S)-1-[4-cyclohexyl-5-(2-methyl…

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)	2.65	7.63	-49.79	1	6	1	69	375.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.09	-19.86	0	6	0	68	374.576	8	↓ MOL2 SDF SMILES Flexibase

66060845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-cyclohexyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethyl-propan-1-ami (1R)-1-[4-cyclohexyl-5-(2-methyl…

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)	2.65	7.54	-49.75	1	6	1	69	375.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.19	-21.52	0	6	0	68	374.576	8	↓ MOL2 SDF SMILES Flexibase

69838335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(4-cyclohexyl-1,2,4-triaz…

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)	1.13	7	-57.45	3	4	1	58	223.344	4	↓ MOL2 SDF SMILES Flexibase

69838336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-cyclohexyl-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(4-cyclohexyl-1,2,4-triaz…

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)	1.13	6.99	-50.42	3	4	1	58	223.344	4	↓ MOL2 SDF SMILES Flexibase

70114317

Analogs

20590714
42581358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R,2S,4S)-2,4-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)	3.49	8.19	-38.4	0	3	-1	31	252.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.35	-6.72	1	3	0	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

70114318

Analogs

20590714
42581358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S,2S,4S)-2,4-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)	3.49	9.79	-46.59	0	3	-1	31	252.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	10.02	-10.14	1	3	0	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

70114319

Analogs

20590714
42581358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R,2S,4R)-2,4-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)	3.49	8.72	-44.15	0	3	-1	31	252.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	9.37	-9.63	1	3	0	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

70114320

Analogs

20590554
20590557
20590563

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S,2S,4R)-2,4-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)	3.49	9.49	-45.02	0	3	-1	31	252.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	9.7	-9.52	1	3	0	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

70114349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2R,4R)-2,4-dimethylcy…

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)	1.78	9	-46.13	0	5	-1	71	268.362	4	↓ MOL2 SDF SMILES Flexibase

70114350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2R,4S)-2,4-dimethylcy…

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)	1.78	9.02	-46.23	0	5	-1	71	268.362	4	↓ MOL2 SDF SMILES Flexibase

70114351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2R,4R)-2,4-dimethylcy…

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)	1.78	10.21	-46.61	0	5	-1	71	268.362	4	↓ MOL2 SDF SMILES Flexibase

70114352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2R,4S)-2,4-dimethylcy…

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)	1.78	9.99	-46.46	0	5	-1	71	268.362	4	↓ MOL2 SDF SMILES Flexibase

70114353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4S)-2,4-dimethylcy…

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)	2.44	8.57	-54.34	0	5	-1	71	296.416	5	↓ MOL2 SDF SMILES Flexibase

70114354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4S)-2,4-dimethylcy…

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)	2.44	10.33	-50.01	0	5	-1	71	296.416	5	↓ MOL2 SDF SMILES Flexibase

70114355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4R)-2,4-dimethylcy…

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)	2.44	9.25	-50.53	0	5	-1	71	296.416	5	↓ MOL2 SDF SMILES Flexibase

70114356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4R)-2,4-dimethylcy…

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)	2.44	10.02	-50.43	0	5	-1	71	296.416	5	↓ MOL2 SDF SMILES Flexibase

70114361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4S)-2,4-dimethylcy…

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)	1.86	7.97	-54.68	0	5	-1	71	282.389	4	↓ MOL2 SDF SMILES Flexibase

70114362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4S)-2,4-dimethylcy…

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)	1.86	9.84	-50.36	0	5	-1	71	282.389	4	↓ MOL2 SDF SMILES Flexibase

70114363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4R)-2,4-dimethylcy…

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)	1.86	8.64	-50.98	0	5	-1	71	282.389	4	↓ MOL2 SDF SMILES Flexibase

70114364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4R)-2,4-dimethylcy…

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)	1.86	9.54	-50.75	0	5	-1	71	282.389	4	↓ MOL2 SDF SMILES Flexibase

70114365

Analogs

20592292

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4S)-2,4-dimethylcy…

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)	2.94	9.35	-53.89	0	5	-1	71	310.443	6	↓ MOL2 SDF SMILES Flexibase

70114366

Analogs

20592292

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4S)-2,4-dimethylcy…

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)	2.94	11.11	-49.62	0	5	-1	71	310.443	6	↓ MOL2 SDF SMILES Flexibase

70114367

Analogs

20592292

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2S,4R)-2,4-dimethylcy…

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)	2.94	10.03	-50.13	0	5	-1	71	310.443	6	↓ MOL2 SDF SMILES Flexibase

70114368

Analogs

20592292

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2S,4R)-2,4-dimethylcy…

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)	2.94	10.8	-49.99	0	5	-1	71	310.443	6	↓ MOL2 SDF SMILES Flexibase

70114369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2R,4R)-2,4-dimethylcy…

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	9.01	-53.66	0	5	-1	71	310.443	5	↓ MOL2 SDF SMILES Flexibase

70114370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,2R,4S)-2,4-dimethylcy…

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	10.29	-50.44	0	5	-1	71	310.443	5	↓ MOL2 SDF SMILES Flexibase

70114371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2R,4R)-2,4-dimethylcy…

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	10.89	-49.94	0	5	-1	71	310.443	5	↓ MOL2 SDF SMILES Flexibase

70114372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,2R,4S)-2,4-dimethylcy…

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	10.58	-50.22	0	5	-1	71	310.443	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47442
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 = 47442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47442&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": "47442"        

    });
</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