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

35016949

Analogs

35016951
35017134
35017256
35017258
37319086

Draw Identity 99% 90% 80% 70%

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)	3.12	7.83	-33.58	2	2	1	16	253.435	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.46	-98.75	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase

35016951

Analogs

35017134
35017256
35017258
37319086
37319087

Draw Identity 99% 90% 80% 70%

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)	3.12	7.27	-35.27	2	2	1	16	253.435	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.26	-102.68	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase

35017094

Analogs

35017096

Draw Identity 99% 90% 80% 70%

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)	2.48	7.48	-43.15	2	3	1	37	281.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.71	-8.1	1	3	0	32	280.437	4	↓ MOL2 SDF SMILES Flexibase

35017096

Analogs

35017094

Draw Identity 99% 90% 80% 70%

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)	2.48	7.15	-46.14	2	3	1	37	281.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.16	-8.78	1	3	0	32	280.437	4	↓ MOL2 SDF SMILES Flexibase

35017134

Analogs

35017136
35017142
35017144
35017256
35017258

Draw Identity 99% 90% 80% 70%

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	8.27	-31.69	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.91	-103.08	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

35017136

Analogs

35017142
35017144
35017256
35017258
37319086

Draw Identity 99% 90% 80% 70%

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	8.09	-33.93	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.24	-98.49	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

35017142

Analogs

35017144
35017256
35017258
37319086
37786432

Draw Identity 99% 90% 80% 70%

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	8.61	-30.98	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.64	-98.5	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase

35017144

Analogs

35017256
35017258
37319086
37786432
37786433

Draw Identity 99% 90% 80% 70%

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	8.42	-33.02	2	2	1	16	281.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.44	-102.94	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase

35017256

Analogs

35017258
37319086
37786432
37786433
35016949

Draw Identity 99% 90% 80% 70%

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	9.02	-32.3	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.65	-104.99	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

35017258

Analogs

37319086
37786432
37786433
35016949
35016951

Draw Identity 99% 90% 80% 70%

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	8.83	-34.61	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.98	-100.3	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

35017291

Analogs

35017293

Draw Identity 99% 90% 80% 70%

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)	4.50	7.46	-32.17	3	2	1	29	295.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	8.48	-97.51	4	2	2	33	296.524	4	↓ MOL2 SDF SMILES Flexibase

35017293

Analogs

35017291

Draw Identity 99% 90% 80% 70%

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)	4.50	7.27	-33.79	3	2	1	29	295.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	8.29	-100.69	4	2	2	33	296.524	4	↓ MOL2 SDF SMILES Flexibase

35253757

Analogs

Draw Identity 99% 90% 80% 70%

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	6.73	-48.22	2	3	1	37	287.836	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.75	-8.18	1	3	0	32	286.828	3	↓ MOL2 SDF SMILES Flexibase

35253759

Analogs

Draw Identity 99% 90% 80% 70%

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	6.7	-49.18	2	3	1	37	287.836	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.72	-10.03	1	3	0	32	286.828	3	↓ MOL2 SDF SMILES Flexibase

20000719

Analogs

41203207
41203210

Draw Identity 99% 90% 80% 70%

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)	2.35	5.6	-51.92	2	4	1	54	317.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	4.38	-11.43	1	4	0	49	316.492	5	↓ MOL2 SDF SMILES Flexibase

20000722

Analogs

41203207
41203210

Draw Identity 99% 90% 80% 70%

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)	2.35	5.52	-51.43	2	4	1	54	317.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	4.33	-9.63	1	4	0	49	316.492	5	↓ MOL2 SDF SMILES Flexibase

36878915

Analogs

39543440
49999559
157717

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	2.85	7.46	-47.45	2	4	1	46	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.27	-6.47	1	4	0	42	296.436	5	↓ MOL2 SDF SMILES Flexibase

36878919

Analogs

38001825
38001826

Draw Identity 99% 90% 80% 70%

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)	3.41	8	-42.24	2	4	1	46	311.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.96	-5.8	1	4	0	42	310.463	5	↓ MOL2 SDF SMILES Flexibase

36878921

Analogs

38001825
38001826

Draw Identity 99% 90% 80% 70%

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)	3.41	7.97	-43.3	2	4	1	46	311.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.93	-7.3	1	4	0	42	310.463	5	↓ MOL2 SDF SMILES Flexibase

37072908

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.93	9.13	-31.71	2	2	1	16	281.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.67	-95.06	3	2	2	21	282.497	4	↓ MOL2 SDF SMILES Flexibase

37072909

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.93	9.35	-32.33	2	2	1	16	281.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.77	-100.17	3	2	2	21	282.497	4	↓ MOL2 SDF SMILES Flexibase

37072910

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.93	8.63	-31.99	2	2	1	16	281.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	8.99	-93.62	3	2	2	21	282.497	4	↓ MOL2 SDF SMILES Flexibase

37072911

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.93	8.95	-31.78	2	2	1	16	281.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.31	-94.27	3	2	2	21	282.497	4	↓ MOL2 SDF SMILES Flexibase

37076375

Analogs

45653969
45653971
48412129
48412130
22502384

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)	1.82	6.92	-32.7	2	4	1	43	283.417	6	↓ MOL2 SDF SMILES Flexibase

37076376

Analogs

45653969
45653971
48412129
48412130
22502384

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)	1.82	7.06	-34.12	2	4	1	43	283.417	6	↓ MOL2 SDF SMILES Flexibase

37076381

Analogs

45653969
45653971
22502379
22502384

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)	2.50	8.1	-30.16	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase

37076382

Analogs

45653969
45653971
22502379
22502384

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)	2.50	8.25	-31.55	2	4	1	43	311.471	7	↓ MOL2 SDF SMILES Flexibase

37076383

Analogs

45653969
45653971
22502379
22502384

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)	2.20	7.58	-31.5	2	4	1	43	297.444	7	↓ MOL2 SDF SMILES Flexibase

37076384

Analogs

45653969
45653971
22502379
22502384

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)	2.20	7.72	-32.96	2	4	1	43	297.444	7	↓ MOL2 SDF SMILES Flexibase

37076389

Analogs

45653969
45653971
22502379
22502384

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)	2.70	8.32	-32.13	2	4	1	43	311.471	8	↓ MOL2 SDF SMILES Flexibase

37076390

Analogs

45653969
45653971

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)	2.70	8.47	-33.51	2	4	1	43	311.471	8	↓ MOL2 SDF SMILES Flexibase

37076627

Analogs

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)	2.63	8.21	-31.21	2	4	1	43	311.471	6	↓ MOL2 SDF SMILES Flexibase

37076628

Analogs

48252978
48252979
32900543
32900544

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)	2.63	8.31	-31.4	2	4	1	43	311.471	6	↓ MOL2 SDF SMILES Flexibase

37076629

Analogs

48252978
48252979
32900543
32900544

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)	2.63	7.85	-31.8	2	4	1	43	311.471	6	↓ MOL2 SDF SMILES Flexibase

37076630

Analogs

48252978
48252979
32900543
32900544

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)	2.63	8.18	-31.57	2	4	1	43	311.471	6	↓ MOL2 SDF SMILES Flexibase

37087889

Analogs

1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	1.52	6.87	-51.91	2	4	0	57	268.382	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.9	-72.1	3	4	1	61	269.39	5	↓ MOL2 SDF SMILES Flexibase

37087890

Analogs

1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	1.52	6.56	-62.08	2	4	0	57	268.382	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.61	-94.21	3	4	1	61	269.39	5	↓ MOL2 SDF SMILES Flexibase

37087895

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	8.06	-48.43	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	9.09	-70.56	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase

37087896

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	7.74	-58.44	2	4	0	57	296.436	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.79	-92.82	3	4	1	61	297.444	6	↓ MOL2 SDF SMILES Flexibase

37087899

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	1.89	7.53	-49.98	2	4	0	57	282.409	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.56	-71.41	3	4	1	61	283.417	6	↓ MOL2 SDF SMILES Flexibase

37087900

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	1.89	7.22	-60.26	2	4	0	57	282.409	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.27	-93.41	3	4	1	61	283.417	6	↓ MOL2 SDF SMILES Flexibase

37087905

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	2.39	8.28	-50.05	2	4	0	57	296.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	9.3	-72.47	3	4	1	61	297.444	7	↓ MOL2 SDF SMILES Flexibase

37087906

Analogs

45654041
45654043
1560916
2030255

Draw Identity 99% 90% 80% 70%

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)	2.39	7.96	-60.55	2	4	0	57	296.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	9.01	-94.86	3	4	1	61	297.444	7	↓ MOL2 SDF SMILES Flexibase

37088289

Analogs

27564111

Draw Identity 99% 90% 80% 70%

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)	2.32	7.92	-59.84	2	4	0	57	296.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.87	-71.13	3	4	1	61	297.444	5	↓ MOL2 SDF SMILES Flexibase

37088290

Analogs

27564111

Draw Identity 99% 90% 80% 70%

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)	2.32	8.2	-60.46	2	4	0	57	296.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.72	-73.18	3	4	1	61	297.444	5	↓ MOL2 SDF SMILES Flexibase

37088291

Analogs

27564111

Draw Identity 99% 90% 80% 70%

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)	2.32	7.78	-50.85	2	4	0	57	296.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.71	-69.08	3	4	1	61	297.444	5	↓ MOL2 SDF SMILES Flexibase

37088292

Analogs

27564111

Draw Identity 99% 90% 80% 70%

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)	2.32	8.09	-50.9	2	4	0	57	296.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.04	-69.76	3	4	1	61	297.444	5	↓ MOL2 SDF SMILES Flexibase

70089798

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)	3.20	7.43	-43.3	2	4	1	46	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.4	-8.02	1	4	0	42	296.436	5	↓ MOL2 SDF SMILES Flexibase

70089799

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)	3.20	7.43	-44.54	2	4	1	46	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.38	-7.18	1	4	0	42	296.436	5	↓ MOL2 SDF SMILES Flexibase

70090019

Analogs

Draw Identity 99% 90% 80% 70%

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	6.72	-33.97	3	2	1	29	281.489	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	7.77	-97.64	4	2	2	33	282.497	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14860
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 = 14860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14860&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": "14860"        

    });
</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