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

20900790

Analogs

9251855

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)	4.56	7.36	-41.59	0	4	-1	61	390.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	7.72	-17.96	1	4	0	59	391.29	3	↓ MOL2 SDF SMILES Flexibase

20900796

Analogs

9251856

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)	3.84	5.8	-21.12	1	6	0	77	372.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	5.35	-46.52	0	6	-1	79	371.438	5	↓ MOL2 SDF SMILES Flexibase

20900801

Analogs

9251871

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)	4.98	7.92	-39.58	0	4	-1	61	404.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	8.33	-21.25	1	4	0	59	405.317	3	↓ MOL2 SDF SMILES Flexibase

20900806

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)	3.01	5.44	-56.66	1	6	-1	90	368.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.86	-34.68	2	6	0	88	369.446	4	↓ MOL2 SDF SMILES Flexibase

20900845

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)	3.82	6.59	-43.89	0	6	-1	79	385.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7	-23.84	1	6	0	77	386.473	5	↓ MOL2 SDF SMILES Flexibase

20900849

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)	4.93	8.08	-42.5	0	4	-1	61	404.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	8.44	-18.1	1	4	0	59	405.317	3	↓ MOL2 SDF SMILES Flexibase

20900851

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)	4.80	7.95	-42.84	0	4	-1	61	359.858	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	8.32	-18.54	1	4	0	59	360.866	3	↓ MOL2 SDF SMILES Flexibase

20900853

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)	4.82	6.57	-49.2	0	6	-1	79	419.91	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	7.02	-25.27	1	6	0	77	420.918	5	↓ MOL2 SDF SMILES Flexibase

20900858

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)	4.21	6.4	-21.67	1	6	0	77	386.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	5.95	-47.9	0	6	-1	79	385.465	5	↓ MOL2 SDF SMILES Flexibase

20900860

Analogs

20900867
15671984
20465673

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)	4.04	8.7	-20.98	1	4	0	59	354.475	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.21	-42.59	0	4	-1	61	353.467	3	↓ MOL2 SDF SMILES Flexibase

20900864

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)	4.60	7.36	-43.91	0	5	-1	70	369.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	7.83	-23.84	1	5	0	68	370.474	5	↓ MOL2 SDF SMILES Flexibase

20900865

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)	5.07	8.04	-39.56	0	4	-1	61	422.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	8.45	-18.43	1	4	0	59	423.307	3	↓ MOL2 SDF SMILES Flexibase

20900867

Analogs

20900860
15671984
20465673

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)	4.57	7.99	-43.06	0	4	-1	61	339.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	8.44	-20.92	1	4	0	59	340.448	3	↓ MOL2 SDF SMILES Flexibase

20900873

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)	4.72	8.67	-42.42	0	6	-1	87	397.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	9.15	-26.51	1	6	0	85	398.484	6	↓ MOL2 SDF SMILES Flexibase

20900883

Analogs

20465670

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)	5.00	8.53	-46.89	0	4	-1	61	353.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	8.94	-23.39	1	4	0	59	354.475	3	↓ MOL2 SDF SMILES Flexibase

20900896

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)	4.83	7.21	-47.22	0	5	-1	70	389.884	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	7.66	-23.03	1	5	0	68	390.892	4	↓ MOL2 SDF SMILES Flexibase

20900902

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)	4.71	8.14	-42.04	0	4	-1	61	357.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	8.52	-24.19	1	4	0	59	358.438	3	↓ MOL2 SDF SMILES Flexibase

20900904

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)	4.96	7.59	-52.91	0	6	-1	79	413.519	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	8.11	-24.68	1	6	0	77	414.527	7	↓ MOL2 SDF SMILES Flexibase

20900922

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)	4.06	5.52	-44.85	0	5	-1	70	361.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	5.99	-26.95	1	5	0	68	362.838	4	↓ MOL2 SDF SMILES Flexibase

20900931

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)	4.06	5.65	-18.92	1	6	0	77	392.864	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	5.15	-41.14	0	6	-1	79	391.856	5	↓ MOL2 SDF SMILES Flexibase

20900933

Analogs

20900945

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)	4.82	8.07	-39.38	0	4	-1	61	359.858	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	8.44	-20	1	4	0	59	360.866	3	↓ MOL2 SDF SMILES Flexibase

20900935

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)	4.55	7.95	-46.08	0	6	-1	87	403.867	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	8.43	-30.16	1	6	0	85	404.875	6	↓ MOL2 SDF SMILES Flexibase

20900939

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)	4.46	6.62	-39.33	0	5	-1	70	375.857	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.09	-22.9	1	5	0	68	376.865	5	↓ MOL2 SDF SMILES Flexibase

20900945

Analogs

20900933

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)	4.85	7.91	-41.29	0	4	-1	61	359.858	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.25	-22.62	1	4	0	59	360.866	3	↓ MOL2 SDF SMILES Flexibase

20900949

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)	4.57	7.94	-38.15	0	6	-1	87	403.867	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	8.42	-25.87	1	6	0	85	404.875	6	↓ MOL2 SDF SMILES Flexibase

20900969

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)	3.24	5.12	-53.02	1	6	-1	90	388.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	5.6	-34.67	2	6	0	88	389.864	4	↓ MOL2 SDF SMILES Flexibase

20900999

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)	4.27	6.01	-44.04	0	5	-1	70	395.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	6.48	-29.65	1	5	0	68	396.39	5	↓ MOL2 SDF SMILES Flexibase

20901005

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)	2.62	3.92	-56.71	1	7	-1	99	384.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	4.4	-36.53	2	7	0	97	385.445	5	↓ MOL2 SDF SMILES Flexibase

20901033

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)	3.35	5.37	-52.43	1	6	-1	90	433.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.85	-32.16	2	6	0	88	434.315	4	↓ MOL2 SDF SMILES Flexibase

20901039

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)	4.41	7.24	-43.95	0	4	-1	61	377.898	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	7.72	-24.45	1	4	0	59	378.906	4	↓ MOL2 SDF SMILES Flexibase

20901069

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)	5.52	7.54	-44.5	0	5	-1	70	403.911	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.52	8.14	-21.07	1	5	0	68	404.919	5	↓ MOL2 SDF SMILES Flexibase

20901101

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)	4.40	6.87	-44.1	0	4	-1	61	345.831	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	7.48	-23.86	1	4	0	59	346.839	3	↓ MOL2 SDF SMILES Flexibase

20901104

Analogs

6797092

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)	4.40	7.09	-42.58	0	4	-1	61	345.831	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	7.53	-18.66	1	4	0	59	346.839	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 82629
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 = 82629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=82629&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": "82629"        

    });
</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