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

36129823

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)	1.20	3.92	-6.36	1	3	0	41	209.289	4	↓ MOL2 SDF SMILES Flexibase

36129824

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)	1.20	4.07	-6.35	1	3	0	41	209.289	4	↓ MOL2 SDF SMILES Flexibase

36133072

Analogs

37831550
37831551
37831552
37831553
37832686

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)	0.31	5	-52.31	1	5	-1	81	252.29	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	2.98	-10.56	2	5	0	78	253.298	5	↓ MOL2 SDF SMILES Flexibase

36133073

Analogs

37831550
37831551
37831552
37831553
37832686

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)	0.31	4.69	-66.23	1	5	-1	81	252.29	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.3	-13.21	2	5	0	78	253.298	5	↓ MOL2 SDF SMILES Flexibase

36133075

Analogs

37831550
37831551
37831552
37831553
37832686

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)	0.31	4.99	-66.25	1	5	-1	81	252.29	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.5	-13.6	2	5	0	78	253.298	5	↓ MOL2 SDF SMILES Flexibase

36133077

Analogs

37831550
37831551
37831552
37831553
37832686

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)	0.31	4.98	-49.13	1	5	-1	81	252.29	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	2.89	-9.94	2	5	0	78	253.298	5	↓ MOL2 SDF SMILES Flexibase

37079533

Analogs

37829261
37829262
37829263
37829264
37830585

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)	1.31	7.3	-46.75	0	4	-1	60	236.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.43	-7.69	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase

37079534

Analogs

37829261
37829262
37829263
37829264
37830585

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)	1.31	8.23	-56.01	0	4	-1	60	236.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	6.18	-10.81	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase

37079535

Analogs

37829261
37829262
37829263
37829264
37830585

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)	1.31	7.37	-63.01	0	4	-1	60	236.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	6.14	-10.88	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase

37079536

Analogs

37829261
37829262
37829263
37829264
37830585

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)	1.31	7.42	-47.13	0	4	-1	60	236.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.26	-7.81	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase

37080615

Analogs

37829261
37829262
37829263
37829264
37830585

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)	0.94	6.42	-45.51	0	4	-1	60	222.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.58	-7.9	1	4	0	58	223.272	3	↓ MOL2 SDF SMILES Flexibase

37080616

Analogs

37829261
37829262
37829263
37829264
37830585

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)	0.94	7.42	-55.62	0	4	-1	60	222.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	5.41	-11.77	1	4	0	58	223.272	3	↓ MOL2 SDF SMILES Flexibase

37080617

Analogs

37829261
37829262
37829263
37829264
37830585

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)	0.94	6.57	-61.37	0	4	-1	60	222.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	5.31	-10.71	1	4	0	58	223.272	3	↓ MOL2 SDF SMILES Flexibase

37080618

Analogs

37829261
37829262
37829263
37829264
37830585

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)	0.94	6.68	-46.65	0	4	-1	60	222.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	4.54	-8.39	1	4	0	58	223.272	3	↓ MOL2 SDF SMILES Flexibase

37096845

Analogs

37829261
37829262
37829263
37829264
37830585

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)	1.82	8.28	-50.17	0	4	-1	60	250.318	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.25	-7.51	1	4	0	58	251.326	5	↓ MOL2 SDF SMILES Flexibase

37096846

Analogs

19094260
19094258
19094256

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)	1.82	8.72	-50.97	0	4	-1	60	250.318	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.75	-9.21	1	4	0	58	251.326	5	↓ MOL2 SDF SMILES Flexibase

37096847

Analogs

19094260
19094258
19094256

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)	1.82	8.4	-61.56	0	4	-1	60	250.318	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.93	-9.78	1	4	0	58	251.326	5	↓ MOL2 SDF SMILES Flexibase

37096848

Analogs

37832686
37832687
37832688
37832689

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)	1.82	8.41	-47.15	0	4	-1	60	250.318	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.38	-6.99	1	4	0	58	251.326	5	↓ MOL2 SDF SMILES Flexibase

37829261

Analogs

37079533
37079534
37079535

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)	2.59	9.58	-50.71	0	4	-1	60	278.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	7.55	-7.32	1	4	0	58	279.38	6	↓ MOL2 SDF SMILES Flexibase

37829262

Analogs

37079533
37079534
37079535

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)	2.59	10.01	-51.05	0	4	-1	60	278.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	7.9	-8.87	1	4	0	58	279.38	6	↓ MOL2 SDF SMILES Flexibase

37829263

Analogs

37079533
37079534
37079535

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)	2.59	9.68	-61.88	0	4	-1	60	278.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	8.21	-9.66	1	4	0	58	279.38	6	↓ MOL2 SDF SMILES Flexibase

37829264

Analogs

37079533
37079534
37079535

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)	2.59	9.7	-47.35	0	4	-1	60	278.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	7.66	-6.79	1	4	0	58	279.38	6	↓ MOL2 SDF SMILES Flexibase

37830585

Analogs

37079533
37079534
37079535

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	9.06	-50.52	0	4	-1	60	264.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.03	-7.5	1	4	0	58	265.353	6	↓ MOL2 SDF SMILES Flexibase

37830586

Analogs

37079533
37079534
37079535

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	9.5	-50.84	0	4	-1	60	264.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.53	-9.09	1	4	0	58	265.353	6	↓ MOL2 SDF SMILES Flexibase

37830587

Analogs

37079533
37079534
37079535

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	9.18	-61.93	0	4	-1	60	264.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.71	-9.82	1	4	0	58	265.353	6	↓ MOL2 SDF SMILES Flexibase

37830588

Analogs

37079533
37079534
37079535

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	9.19	-46.99	0	4	-1	60	264.345	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.16	-6.93	1	4	0	58	265.353	6	↓ MOL2 SDF SMILES Flexibase

37832686

Analogs

36133077
36133075
36133073
36133072
37079536

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)	0.92	7.06	-48.66	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.2	-9.25	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

37832687

Analogs

36133077
36133075
36133073
36133072
37079536

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)	0.92	8.13	-56.9	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.73	-12.02	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

37832688

Analogs

36133077
36133075
36133073
36133072
37079536

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)	0.92	7.31	-64.96	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.83	-12.48	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

37832689

Analogs

36133077
36133075
36133073
36133072
37079536

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)	0.92	7.15	-48.82	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.01	-9.23	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

37835959

Analogs

5472795
5472797
5472779

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)	1.18	8.59	-45.69	0	6	-1	87	294.327	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.73	-10.56	1	6	0	84	295.335	7	↓ MOL2 SDF SMILES Flexibase

37835960

Analogs

5472795
5472797
5472779

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)	1.18	9.55	-63.67	0	6	-1	87	294.327	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.75	-11.96	1	6	0	84	295.335	7	↓ MOL2 SDF SMILES Flexibase

37835961

Analogs

5472795
5472797
5472779

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)	1.18	8.69	-63.05	0	6	-1	87	294.327	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	7.45	-12.95	1	6	0	84	295.335	7	↓ MOL2 SDF SMILES Flexibase

37835962

Analogs

5472795
5472797
5472779

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)	1.18	8.93	-56.14	0	6	-1	87	294.327	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.54	-11.94	1	6	0	84	295.335	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63322
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 = 63322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63322&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": "63322"        

    });
</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