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

35016912

Analogs

35016914

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)	2.93	7.42	-35.25	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	6.21	-4.31	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

35016914

Analogs

35016912

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)	2.93	7.21	-36.16	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.97	-4.47	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20123254

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)	2.18	6.42	-35.3	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.09	-5.28	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

20123255

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)	2.18	6.42	-35.56	2	2	1	29	219.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.12	-5.15	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

20123264

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)	2.56	7.04	-34.99	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.72	-5.47	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123265

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)	2.56	7.03	-35.29	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.69	-5.81	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123363

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)	2.74	7.09	-32.39	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.76	-6.14	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123364

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)	2.74	6.96	-32.16	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.76	-5.29	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123365

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)	2.74	6.97	-32.11	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.72	-4.99	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123366

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)	2.74	7.09	-32.38	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.87	-4.3	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123689

Analogs

38001793
38001794
38001890
38001891
38001892

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	7.15	-39.49	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.82	-4.87	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase

20123690

Analogs

38001793
38001794
38001890
38001891
38001892

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	7.15	-39.74	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.85	-4.75	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase

20123738

Analogs

41202747
41202750
41202753
41202756

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)	2.96	7.85	-31.49	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.64	-5	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20123739

Analogs

41202747
41202750
41202753
41202756

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)	2.96	7.8	-32.07	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.55	-5.3	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20123740

Analogs

41202747
41202750
41202753
41202756

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)	2.96	7.8	-32.07	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.6	-5.63	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20123741

Analogs

41202747
41202750
41202753
41202756

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)	2.96	7.87	-31.58	2	2	1	29	247.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.6	-5.74	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase

20123819

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)	2.40	7.26	-35.18	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.95	-5.69	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123820

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)	2.40	7.26	-35.39	2	2	1	29	233.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.92	-5.96	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

20123825

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)	2.98	7.05	-39.35	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.71	-4.84	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase

20123827

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)	2.98	7.05	-39.6	2	2	1	29	253.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.74	-4.68	1	2	0	25	252.77	4	↓ MOL2 SDF SMILES Flexibase

20123911

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)	3.25	7.85	-29.98	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.59	-5.02	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20123912

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)	3.25	7.6	-32.14	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.39	-4.8	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20123913

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)	3.25	7.61	-32.17	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.41	-5.07	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

20123914

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)	3.25	7.83	-30.01	2	2	1	29	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.75	-4.4	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

37072528

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)	3.49	8.04	-30.25	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.02	-4.61	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072529

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)	3.49	8.03	-29.78	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.44	-4.34	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072530

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)	3.49	8.3	-28.38	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.12	-4.84	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37072531

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)	3.49	7.98	-31.22	2	2	1	29	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.31	-4.16	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase

37076444

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)	2.19	6.56	-7.2	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.08	-28.9	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076445

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)	2.19	6.62	-6.72	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.72	-28.51	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076446

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)	2.19	6.82	-7.56	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.72	-28.5	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076447

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)	2.19	6.77	-7.78	1	4	0	51	290.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.09	-28.9	2	4	1	56	291.396	7	↓ MOL2 SDF SMILES Flexibase

37076460

Analogs

20664974
20664976

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)	1.63	5.98	-7.21	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.97	-32.14	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37076461

Analogs

20664974
20664976

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)	1.63	5.76	-7.67	1	4	0	51	276.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.97	-32.31	2	4	1	56	277.369	7	↓ MOL2 SDF SMILES Flexibase

37087976

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)	1.88	7.3	-29.34	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.29	-47.15	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37087977

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)	1.88	7.65	-30.2	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.52	-46.67	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37087978

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)	1.88	7.61	-30.47	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.77	-51.71	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37087979

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)	1.88	7.35	-29.46	2	4	0	70	276.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.26	-47.3	1	4	-1	65	275.353	6	↓ MOL2 SDF SMILES Flexibase

37088026

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)	1.32	6.86	-29.26	2	4	0	70	262.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	5.36	-47.75	1	4	-1	65	261.326	6	↓ MOL2 SDF SMILES Flexibase

37088027

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)	1.32	6.86	-33.29	2	4	0	70	262.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	5.32	-48.85	1	4	-1	65	261.326	6	↓ MOL2 SDF SMILES Flexibase

69509068

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)	2.51	6.02	-5.3	0	2	0	16	244.363	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	7	-30.49	1	2	1	17	245.371	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.13	-31.64	1	2	1	17	245.371	6	↓ MOL2 SDF SMILES Flexibase

54958172

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)	1.84	5.02	-5.2	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

54958176

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)	2.00	4.75	-4.92	1	2	0	25	218.325	4	↓ MOL2 SDF SMILES Flexibase

55089174

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)	2.65	5.98	-5.94	1	3	0	36	304.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.08	-32.9	2	3	1	38	305.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.32	-32.61	2	3	1	38	305.467	8	↓ MOL2 SDF SMILES Flexibase

55109314

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)	3.40	9.33	-5.44	0	2	0	16	320.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.38	-27.2	1	2	1	17	321.535	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	11.51	-32.81	1	2	1	17	321.535	8	↓ MOL2 SDF SMILES Flexibase

55109316

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)	3.40	9.33	-4.98	0	2	0	16	320.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.38	-29.13	1	2	1	17	321.535	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	11.51	-30.83	1	2	1	17	321.535	8	↓ MOL2 SDF SMILES Flexibase

65500867

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)	2.80	6.78	-5.46	0	2	0	16	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.01	-31.1	1	2	1	17	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.99	-31.19	1	2	1	17	247.387	4	↓ MOL2 SDF SMILES Flexibase

65500871

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)	2.80	6.54	-5.75	0	2	0	16	246.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	8.76	-31.73	1	2	1	17	247.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.74	-31.43	1	2	1	17	247.387	4	↓ MOL2 SDF SMILES Flexibase

55562689

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)	1.62	4.19	-5.67	1	2	0	25	204.298	4	↓ MOL2 SDF SMILES Flexibase

69938563

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)	3.16	5.45	-4.08	1	2	0	25	297.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.67	-39.73	2	2	1	29	298.229	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14850
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 = 14850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14850&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": "14850"        

    });
</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