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

37075029

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)	4.87	8.67	-37.67	3	2	1	37	282.407	5	↓ MOL2 SDF SMILES Flexibase

37075030

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)	4.87	8.74	-38.23	3	2	1	37	282.407	5	↓ MOL2 SDF SMILES Flexibase

37075031

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)	4.87	8.7	-37.06	3	2	1	37	282.407	5	↓ MOL2 SDF SMILES Flexibase

37075032

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)	4.87	8.95	-36.84	3	2	1	37	282.407	5	↓ MOL2 SDF SMILES Flexibase

37075041

Analogs

40088636
40088637
10435886
10436075

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)	3.92	6.66	-38.15	3	3	1	46	284.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	5.65	-5.3	2	3	0	41	283.371	6	↓ MOL2 SDF SMILES Flexibase

37075042

Analogs

40088636
40088637
10435886
10436075

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)	3.92	6.73	-38.15	3	3	1	46	284.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	5.85	-4.76	2	3	0	41	283.371	6	↓ MOL2 SDF SMILES Flexibase

37075063

Analogs

53148978
53148982
53149110
53149114
53149151

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)	5.28	11.29	-45.4	2	1	1	17	304.816	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.33	-3.22	1	1	0	12	303.808	5	↓ MOL2 SDF SMILES Flexibase

37075064

Analogs

53148978
53148982
53149110
53149114
53149151

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)	5.28	11.26	-45.16	2	1	1	17	304.816	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.44	-3.58	1	1	0	12	303.808	5	↓ MOL2 SDF SMILES Flexibase

37075065

Analogs

53148978
53148982
53149110
53149114
53149151

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)	5.28	11.49	-44.82	2	1	1	17	304.816	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.69	-3.41	1	1	0	12	303.808	5	↓ MOL2 SDF SMILES Flexibase

37075066

Analogs

53148978
53148982
53149110
53149114
53149151

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)	5.28	11.46	-44.5	2	1	1	17	304.816	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.45	-4.45	1	1	0	12	303.808	5	↓ MOL2 SDF SMILES Flexibase

37075067

Analogs

10436211
10436210

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)	4.20	10.45	-38.81	2	1	1	17	274.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	9.4	-3.71	1	1	0	12	273.326	5	↓ MOL2 SDF SMILES Flexibase

37075068

Analogs

10436211
10436210

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)	4.20	10.45	-38.99	2	1	1	17	274.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	9.39	-3.14	1	1	0	12	273.326	5	↓ MOL2 SDF SMILES Flexibase

37075085

Analogs

5489094
15771446

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)	4.67	12.28	-34.99	2	1	1	17	280.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	11.55	-1.7	1	1	0	12	279.427	7	↓ MOL2 SDF SMILES Flexibase

37075086

Analogs

5489094
15771446

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)	4.67	12.09	-36.64	2	1	1	17	280.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	11.35	-1.64	1	1	0	12	279.427	7	↓ MOL2 SDF SMILES Flexibase

37075087

Analogs

5489094
15771446

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)	4.67	11.82	-36.26	2	1	1	17	280.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	11.7	-1.81	1	1	0	12	279.427	7	↓ MOL2 SDF SMILES Flexibase

37075088

Analogs

5489094
15771446

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)	4.67	12.49	-34.67	2	1	1	17	280.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	11.82	-2.49	1	1	0	12	279.427	7	↓ MOL2 SDF SMILES Flexibase

37075091

Analogs

3732248

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)	4.92	12.12	-38.64	2	1	1	17	345.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	11.4	-1.86	1	1	0	12	344.296	6	↓ MOL2 SDF SMILES Flexibase

37075092

Analogs

3732248

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)	4.92	11.93	-40.69	2	1	1	17	345.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	11.22	-1.84	1	1	0	12	344.296	6	↓ MOL2 SDF SMILES Flexibase

37075093

Analogs

3732248

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)	4.92	11.66	-40.17	2	1	1	17	345.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	11.54	-2.28	1	1	0	12	344.296	6	↓ MOL2 SDF SMILES Flexibase

37075094

Analogs

3732248

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)	4.92	12.32	-38.42	2	1	1	17	345.304	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	11.65	-2.59	1	1	0	12	344.296	6	↓ MOL2 SDF SMILES Flexibase

37075095

Analogs

4234838

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)	5.33	11.97	-36.1	2	1	1	17	280.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	11.23	-2.42	1	1	0	12	279.427	5	↓ MOL2 SDF SMILES Flexibase

37075096

Analogs

4234838

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)	5.33	11.93	-36.34	2	1	1	17	280.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	10.98	-2.16	1	1	0	12	279.427	5	↓ MOL2 SDF SMILES Flexibase

37075097

Analogs

4234838

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)	5.33	12	-35.67	2	1	1	17	280.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	11.24	-3.09	1	1	0	12	279.427	5	↓ MOL2 SDF SMILES Flexibase

37075098

Analogs

4234838

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)	5.33	12.14	-36.1	2	1	1	17	280.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	11.28	-2.64	1	1	0	12	279.427	5	↓ MOL2 SDF SMILES Flexibase

37075099

Analogs

10435886
10435885

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)	3.89	7.32	-37.25	3	2	1	37	254.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.21	-4.67	2	2	0	32	253.345	5	↓ MOL2 SDF SMILES Flexibase

37075100

Analogs

10435886
10435885

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)	3.89	7.37	-37.28	3	2	1	37	254.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.25	-4.15	2	2	0	32	253.345	5	↓ MOL2 SDF SMILES Flexibase

37075101

Analogs

10435906
10435905
3732248

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)	5.32	11.36	-40.35	2	1	1	17	331.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	10.4	-2.09	1	1	0	12	330.269	5	↓ MOL2 SDF SMILES Flexibase

37075102

Analogs

10435906
10435905
3732248

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)	5.32	11.34	-40.69	2	1	1	17	331.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	10.51	-2.34	1	1	0	12	330.269	5	↓ MOL2 SDF SMILES Flexibase

37075103

Analogs

10435906
10435905
3732248

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)	5.32	11.55	-40.37	2	1	1	17	331.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	10.75	-2.35	1	1	0	12	330.269	5	↓ MOL2 SDF SMILES Flexibase

37075104

Analogs

10435906
10435905
3732248

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)	5.32	11.52	-40.23	2	1	1	17	331.277	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	10.52	-3.07	1	1	0	12	330.269	5	↓ MOL2 SDF SMILES Flexibase

37075105

Analogs

35014354
35014356
35014358
35014360

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)	5.19	11.25	-40.25	2	1	1	17	286.826	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.29	-2.16	1	1	0	12	285.818	5	↓ MOL2 SDF SMILES Flexibase

37075106

Analogs

35014354
35014356
35014358
35014360

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)	5.19	11.23	-40.48	2	1	1	17	286.826	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.4	-2.36	1	1	0	12	285.818	5	↓ MOL2 SDF SMILES Flexibase

37075107

Analogs

35014354
35014356
35014358
35014360

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)	5.19	11.44	-40.16	2	1	1	17	286.826	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.65	-2.37	1	1	0	12	285.818	5	↓ MOL2 SDF SMILES Flexibase

37075108

Analogs

35014354
35014356
35014358
35014360

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)	5.19	11.42	-40.01	2	1	1	17	286.826	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.41	-3.13	1	1	0	12	285.818	5	↓ MOL2 SDF SMILES Flexibase

37075109

Analogs

3734626

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)	4.74	10.83	-29.57	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.88	-3.56	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075110

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)	4.74	10.79	-29.38	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.98	-3.37	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075111

Analogs

3734626

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)	4.74	11.02	-29.44	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	10.4	-3.8	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075112

Analogs

3734626

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)	4.74	10.96	-29.73	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.98	-3.84	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075117

Analogs

10436198
10436196
10436195

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)	5.79	11.71	-37.06	2	1	1	17	321.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	10.74	-1.64	1	1	0	12	320.263	5	↓ MOL2 SDF SMILES Flexibase

37075118

Analogs

10436198
10436196
10436195

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)	5.79	11.71	-35.95	2	1	1	17	321.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	10.95	-1.78	1	1	0	12	320.263	5	↓ MOL2 SDF SMILES Flexibase

37075119

Analogs

10436198
10436196
10436195

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)	5.79	11.92	-36.16	2	1	1	17	321.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	11.05	-2.15	1	1	0	12	320.263	5	↓ MOL2 SDF SMILES Flexibase

37075120

Analogs

10436198
10436196
10436195

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)	5.79	11.74	-35.87	2	1	1	17	321.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	10.97	-2.46	1	1	0	12	320.263	5	↓ MOL2 SDF SMILES Flexibase

37075121

Analogs

45194919
45194922
1865622
19391274

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)	3.63	8.64	-38.06	3	2	1	37	282.407	6	↓ MOL2 SDF SMILES Flexibase

37075122

Analogs

45194919
45194922
1865622
19391274

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)	3.63	8.46	-39.64	3	2	1	37	282.407	6	↓ MOL2 SDF SMILES Flexibase

37075123

Analogs

45194919
45194922
1865622
19391274

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)	3.63	8.19	-39.21	3	2	1	37	282.407	6	↓ MOL2 SDF SMILES Flexibase

37075124

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)	3.63	8.85	-37.62	3	2	1	37	282.407	6	↓ MOL2 SDF SMILES Flexibase

37075129

Analogs

15837343
15837345
14629024

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)	4.76	10.85	-46.99	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.9	-4.11	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075130

Analogs

15837343
15837345
14629024

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)	4.76	10.82	-46.66	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	10	-4.5	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075131

Analogs

15837343
15837345
14629024

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)	4.76	11.05	-46.36	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	10.25	-4.23	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

37075132

Analogs

15837343
15837345
14629024

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)	4.76	11.02	-45.96	2	1	1	17	288.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	10.01	-5.36	1	1	0	12	287.353	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135367
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 = 135367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135367&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": "135367"        

    });
</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