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

41543892

Analogs

41543895
41543950
41543953
41544026
41544029

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)	2.27	6.17	-57.86	0	6	-1	79	336.323	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	5.43	-14.84	1	6	0	76	337.331	3	↓ MOL2 SDF SMILES Flexibase

41543895

Analogs

41543950
41543953
41544026
41544029
41543892

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)	2.27	6.16	-57.39	0	6	-1	79	336.323	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	5.42	-14.61	1	6	0	76	337.331	3	↓ MOL2 SDF SMILES Flexibase

41543898

Analogs

41543901
40100424
40100425

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)	2.38	6.37	-55.79	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	5.61	-13.46	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543901

Analogs

6420373
6420385

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)	2.38	6.33	-55.57	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	5.58	-13.43	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543904

Analogs

41543907

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)	2.41	6.23	-54.07	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.49	-14.62	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543907

Analogs

41543904

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)	2.41	6.24	-53.77	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.48	-14.55	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543910

Analogs

41543913

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)	2.43	6.24	-55.68	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.49	-16.06	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543913

Analogs

41543910

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)	2.43	6.24	-55.17	0	6	-1	79	354.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.49	-15.82	1	6	0	76	355.321	3	↓ MOL2 SDF SMILES Flexibase

41543915

Analogs

41543918

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)	2.92	6.68	-54.11	0	6	-1	79	370.768	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.93	-14.16	1	6	0	76	371.776	3	↓ MOL2 SDF SMILES Flexibase

41543918

Analogs

41543915

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)	2.92	6.67	-53.81	0	6	-1	79	370.768	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.93	-14.08	1	6	0	76	371.776	3	↓ MOL2 SDF SMILES Flexibase

41543921

Analogs

41543923

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)	2.95	6.69	-55.47	0	6	-1	79	370.768	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.95	-15.36	1	6	0	76	371.776	3	↓ MOL2 SDF SMILES Flexibase

41543923

Analogs

41543921

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)	2.95	6.69	-54.94	0	6	-1	79	370.768	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	5.95	-15.18	1	6	0	76	371.776	3	↓ MOL2 SDF SMILES Flexibase

41543926

Analogs

41543929

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)	3.55	7.14	-52.29	0	6	-1	79	405.213	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.39	-14.99	1	6	0	76	406.221	3	↓ MOL2 SDF SMILES Flexibase

41543929

Analogs

41543926

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)	3.55	7.15	-51.91	0	6	-1	79	405.213	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.39	-14.85	1	6	0	76	406.221	3	↓ MOL2 SDF SMILES Flexibase

41543932

Analogs

41543935

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)	2.20	6.87	-52.64	0	9	-1	125	381.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.13	-17.43	1	9	0	122	382.328	4	↓ MOL2 SDF SMILES Flexibase

41543935

Analogs

41543932

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)	2.20	6.88	-52.59	0	9	-1	125	381.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.13	-17.54	1	9	0	122	382.328	4	↓ MOL2 SDF SMILES Flexibase

41543938

Analogs

41543941
34934224
34934226

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)	3.05	6.79	-54.02	0	6	-1	79	415.219	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.05	-14.02	1	6	0	76	416.227	3	↓ MOL2 SDF SMILES Flexibase

41543941

Analogs

40053906
40053907
40100420
40100421
40100580

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)	3.05	6.77	-53.66	0	6	-1	79	415.219	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.03	-13.95	1	6	0	76	416.227	3	↓ MOL2 SDF SMILES Flexibase

41543944

Analogs

41543947

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)	2.23	6.89	-55.28	0	9	-1	125	381.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.15	-20.09	1	9	0	122	382.328	4	↓ MOL2 SDF SMILES Flexibase

41543947

Analogs

41543944

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)	2.23	6.87	-54.79	0	9	-1	125	381.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.13	-19.82	1	9	0	122	382.328	4	↓ MOL2 SDF SMILES Flexibase

41543950

Analogs

41543953
41543956
41543959
41543962
41543965

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)	2.72	6.84	-58.36	0	6	-1	79	350.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	6.09	-15.03	1	6	0	76	351.358	3	↓ MOL2 SDF SMILES Flexibase

41543953

Analogs

41543956
41543959
41543962
41543965
41544026

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)	2.72	6.81	-57.52	0	6	-1	79	350.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	6.06	-14.6	1	6	0	76	351.358	3	↓ MOL2 SDF SMILES Flexibase

41543956

Analogs

41543959
41543962
41543965
41543950
41543953

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)	3.78	8.1	-58.2	0	6	-1	79	378.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	7.36	-14.81	1	6	0	76	379.412	4	↓ MOL2 SDF SMILES Flexibase

41543959

Analogs

41543962
41543965
41543950
41543953
41543956

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)	3.78	8.07	-57.33	0	6	-1	79	378.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	7.31	-14.33	1	6	0	76	379.412	4	↓ MOL2 SDF SMILES Flexibase

41543962

Analogs

41543965
41543950
41543953
41543956

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)	3.97	8.5	-58.31	0	6	-1	79	392.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	7.75	-14.74	1	6	0	76	393.439	4	↓ MOL2 SDF SMILES Flexibase

41543965

Analogs

41543950
41543953
41543956

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)	3.97	8.46	-57.48	0	6	-1	79	392.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	7.71	-14.26	1	6	0	76	393.439	4	↓ MOL2 SDF SMILES Flexibase

41543968

Analogs

41543971

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)	2.44	6.81	-59.47	0	8	-1	105	394.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.07	-19.83	1	8	0	102	395.367	5	↓ MOL2 SDF SMILES Flexibase

41543971

Analogs

41543968

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)	2.44	6.81	-58.87	0	8	-1	105	394.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.07	-19.54	1	8	0	102	395.367	5	↓ MOL2 SDF SMILES Flexibase

41543991

Analogs

41543994
41544064
41544067

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)	2.28	5.69	-58.03	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	4.95	-13.53	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41543994

Analogs

41544064
41544067
41543991

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)	2.28	5.66	-57.87	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	4.91	-13.51	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41543997

Analogs

41544000
41544057
41544061

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)	2.30	5.47	-57.19	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	4.72	-15.21	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41544000

Analogs

41544057
41544061
41543997

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)	2.30	5.47	-56.88	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	4.72	-15.11	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41544003

Analogs

41544005
41544014
41544017
41544076
41544079

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)	2.68	6.42	-57.15	0	7	-1	88	380.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.68	-15.09	1	7	0	85	381.384	5	↓ MOL2 SDF SMILES Flexibase

41544005

Analogs

41544014
41544017
41544076
41544079
41544003

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)	2.68	6.36	-56.67	0	7	-1	88	380.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.61	-14.78	1	7	0	85	381.384	5	↓ MOL2 SDF SMILES Flexibase

41544008

Analogs

41544011

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)	3.04	7.07	-57.25	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.32	-15.66	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41544011

Analogs

41544008

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)	3.04	7.01	-57.19	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.3	-14.69	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41544014

Analogs

41544017
41544003
41544005

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)	2.95	6.99	-56.86	0	7	-1	88	392.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.24	-14.93	1	7	0	85	393.395	6	↓ MOL2 SDF SMILES Flexibase

41544017

Analogs

41544003
41544005
41544014

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)	2.95	6.98	-56.76	0	7	-1	88	392.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.22	-14.91	1	7	0	85	393.395	6	↓ MOL2 SDF SMILES Flexibase

41544019

Analogs

41544022

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)	3.18	7.22	-56.88	0	7	-1	88	394.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.46	-14.87	1	7	0	85	395.411	6	↓ MOL2 SDF SMILES Flexibase

41544022

Analogs

41544019

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)	3.18	7.16	-56.32	0	7	-1	88	394.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.41	-14.62	1	7	0	85	395.411	6	↓ MOL2 SDF SMILES Flexibase

41544026

Analogs

41544029
41543892
41543895
41543950

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)	2.33	5.47	-58.86	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	4.73	-16.79	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41544029

Analogs

41543892
41543895
41544026

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)	2.33	5.46	-58.41	0	7	-1	88	366.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	4.72	-16.45	1	7	0	85	367.357	4	↓ MOL2 SDF SMILES Flexibase

41544032

Analogs

41544035
41544050
41544054

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)	2.70	6.42	-59.03	0	7	-1	88	380.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.66	-16.79	1	7	0	85	381.384	5	↓ MOL2 SDF SMILES Flexibase

41544035

Analogs

41544050
41544054
41544032

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)	2.70	6.36	-58.19	0	7	-1	88	380.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.61	-16.24	1	7	0	85	381.384	5	↓ MOL2 SDF SMILES Flexibase

41544038

Analogs

41544041

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)	3.06	7.07	-59.31	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.32	-16.13	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41544041

Analogs

41544038

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)	3.06	7	-58.79	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.31	-15.84	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41544044

Analogs

41544047
33780582
33780583

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)	3.20	7.22	-58.75	0	7	-1	88	394.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	6.47	-16.55	1	7	0	85	395.411	6	↓ MOL2 SDF SMILES Flexibase

41544047

Analogs

6620857
6620902

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)	3.20	7.16	-57.87	0	7	-1	88	394.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	6.42	-15.96	1	7	0	85	395.411	6	↓ MOL2 SDF SMILES Flexibase

41544050

Analogs

41544054
41544032
41544035

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)	2.97	6.98	-58.92	0	7	-1	88	392.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.24	-16.78	1	7	0	85	393.395	6	↓ MOL2 SDF SMILES Flexibase

41544054

Analogs

41544032
41544035
41544050

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)	2.97	6.98	-58.08	0	7	-1	88	392.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.23	-16.33	1	7	0	85	393.395	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546663
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 = 546663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546663&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": "546663"        

    });
</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