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

6878460

Analogs

39967017
39967018
39967114
39967197
39967198

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.46	0.48	-16.07	1	9	0	108	475.596	10	↓ MOL2 SDF SMILES Flexibase

6878475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.08	0.27	-19.4	1	9	0	108	510.041	12	↓ MOL2 SDF SMILES Flexibase

6878476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.06	0.13	-21.63	1	10	0	117	491.595	13	↓ MOL2 SDF SMILES Flexibase

6878478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.02	0.13	-19.85	1	9	0	108	461.569	12	↓ MOL2 SDF SMILES Flexibase

6878479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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	0.54	-19.55	1	9	0	108	475.596	12	↓ MOL2 SDF SMILES Flexibase

19988895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-bu (2R)-2-[[5-[(1R)-1-(4-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)	4.51	11.48	-22.45	1	7	0	82	463.604	10	↓ MOL2 SDF SMILES Flexibase

19988899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-bu (2S)-2-[[5-[(1R)-1-(4-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)	4.51	11.48	-23.49	1	7	0	82	463.604	10	↓ MOL2 SDF SMILES Flexibase

19988903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-bu (2R)-2-[[5-[(1S)-1-(4-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)	4.51	11.5	-23.87	1	7	0	82	463.604	10	↓ MOL2 SDF SMILES Flexibase

19988907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-bu (2S)-2-[[5-[(1S)-1-(4-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)	4.51	11.45	-22.83	1	7	0	82	463.604	10	↓ MOL2 SDF SMILES Flexibase

19988919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pr (2S)-2-[[5-[(1R)-1-(4-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)	4.00	10.68	-18.32	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19988923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pr (2R)-2-[[5-[(1R)-1-(4-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)	4.00	10.69	-18.49	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19988927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pr (2S)-2-[[5-[(1S)-1-(4-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)	4.00	10.96	-18.53	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19988932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pr (2R)-2-[[5-[(1S)-1-(4-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)	4.00	10.96	-18.36	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19989346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sul N-(4,5-dimethylthiazol-2-yl)-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)	4.08	11.53	-20.45	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sul N-(4,5-dimethylthiazol-2-yl)-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)	4.08	11.59	-20.58	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazo (2S)-2-[[5-[(1R)-1-(4-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)	4.23	11.37	-16.03	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazo (2R)-2-[[5-[(1R)-1-(4-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)	4.23	11.2	-16.05	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazo (2S)-2-[[5-[(1S)-1-(4-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)	4.23	11.2	-15.98	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazo (2R)-2-[[5-[(1S)-1-(4-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)	4.23	11.18	-15.64	1	7	0	82	463.604	9	↓ MOL2 SDF SMILES Flexibase

19989372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-y (2S)-N-(4,5-dimethylthiazol-2-yl…

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)	4.45	12.26	-19.79	1	7	0	82	477.631	9	↓ MOL2 SDF SMILES Flexibase

19989377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-y (2R)-N-(4,5-dimethylthiazol-2-yl…

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)	4.45	12.29	-20.16	1	7	0	82	477.631	9	↓ MOL2 SDF SMILES Flexibase

19989382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-y (2S)-N-(4,5-dimethylthiazol-2-yl…

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)	4.45	12.29	-20.11	1	7	0	82	477.631	9	↓ MOL2 SDF SMILES Flexibase

19989387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-y (2R)-N-(4,5-dimethylthiazol-2-yl…

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)	4.45	12.26	-19.81	1	7	0	82	477.631	9	↓ MOL2 SDF SMILES Flexibase

19990025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-y 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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)	3.86	10.66	-16.91	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-y 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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)	3.86	10.5	-16.8	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetami 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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	10	-19.22	1	7	0	82	435.55	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.29	-47.28	0	7	-1	88	434.542	9	↓ MOL2 SDF SMILES Flexibase

19990035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetami 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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	10.28	-19.26	1	7	0	82	435.55	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.14	-47.25	0	7	-1	88	434.542	9	↓ MOL2 SDF SMILES Flexibase

19990493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-b (2R)-2-[[5-[(1R)-1-(4-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)	4.12	10.76	-22.78	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-b (2S)-2-[[5-[(1R)-1-(4-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)	4.12	10.74	-23.79	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-b (2R)-2-[[5-[(1S)-1-(4-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)	4.12	11.12	-19.13	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-b (2S)-2-[[5-[(1S)-1-(4-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)	4.12	10.72	-23.16	1	7	0	82	449.577	9	↓ MOL2 SDF SMILES Flexibase

19990511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-p (2S)-2-[[5-[(1R)-1-(4-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)	3.62	10.08	-18.75	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19990515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-p (2R)-2-[[5-[(1R)-1-(4-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)	3.62	10.08	-18.85	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19990519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-p (2S)-2-[[5-[(1S)-1-(4-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)	3.62	10.08	-18.91	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19990522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-p (2R)-2-[[5-[(1S)-1-(4-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)	3.62	10.08	-18.76	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19990852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]su N-(4,5-dimethylthiazol-2-yl)-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)	3.70	10.84	-20.85	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]su N-(4,5-dimethylthiazol-2-yl)-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)	3.70	10.83	-20.89	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiaz (2S)-2-[[5-[(1R)-1-(4-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)	3.84	10.46	-16.18	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiaz (2R)-2-[[5-[(1R)-1-(4-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)	3.84	10.46	-16.24	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiaz (2S)-2-[[5-[(1S)-1-(4-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)	3.84	10.46	-16.26	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiaz (2R)-2-[[5-[(1S)-1-(4-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)	3.84	10.46	-16.22	1	7	0	82	449.577	8	↓ MOL2 SDF SMILES Flexibase

19990876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3- (2S)-N-(4,5-dimethylthiazol-2-yl…

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)	4.06	11.53	-20.21	1	7	0	82	463.604	8	↓ MOL2 SDF SMILES Flexibase

19990880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3- (2R)-N-(4,5-dimethylthiazol-2-yl…

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)	4.06	11.53	-20.37	1	7	0	82	463.604	8	↓ MOL2 SDF SMILES Flexibase

19990884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3- (2S)-N-(4,5-dimethylthiazol-2-yl…

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)	4.06	11.54	-20.36	1	7	0	82	463.604	8	↓ MOL2 SDF SMILES Flexibase

19990889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3- (2R)-N-(4,5-dimethylthiazol-2-yl…

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)	4.06	11.54	-20.24	1	7	0	82	463.604	8	↓ MOL2 SDF SMILES Flexibase

19991550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2- 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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)	3.48	9.75	-16.97	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19991553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2- 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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)	3.48	9.75	-17	1	7	0	82	435.55	8	↓ MOL2 SDF SMILES Flexibase

19991556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetam 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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)	3.26	9.4	-19.54	1	7	0	82	421.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.39	-47.8	0	7	-1	88	420.515	8	↓ MOL2 SDF SMILES Flexibase

19991559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetam 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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)	3.26	9.4	-19.56	1	7	0	82	421.523	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	8.38	-47.76	0	7	-1	88	420.515	8	↓ MOL2 SDF SMILES Flexibase

19992008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[5-[(1R)-1-(2-methoxyphe…

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)	2.84	9.84	-23.18	1	8	0	91	433.559	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4607
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 = 4607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4607&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": "4607"        

    });
</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