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

62977270

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	11.33	-51.54	1	7	66	499.587	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	11.23	-13.37	0	7	64	498.579	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	14.2	-116.89	2	7	67	500.595	6	↓ MOL2 SDF SMILES Flexibase

41586750

Analogs

41587392
41587502
41587566
41588089

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	9.6	-12.58	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.96	12.48	-58.1	1	6	1	62	442.491	3	↓ MOL2 SDF SMILES Flexibase

41586783

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)	4.68	9	-12.62	0	6	0	61	445.446	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	11.87	-58.79	1	6	1	62	446.454	3	↓ MOL2 SDF SMILES Flexibase

41586823

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)	5.19	9.44	-12.15	0	6	0	61	461.901	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.19	12.32	-58.32	1	6	1	62	462.909	3	↓ MOL2 SDF SMILES Flexibase

41586859

Analogs

41587352

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)	5.80	9.89	-10.72	0	6	0	61	496.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	12.76	-58.17	1	6	1	62	497.354	3	↓ MOL2 SDF SMILES Flexibase

41586899

Analogs

41587352

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)	5.14	9.38	-12.27	0	6	0	61	461.901	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	12.24	-58.78	1	6	1	62	462.909	3	↓ MOL2 SDF SMILES Flexibase

41586931

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)	4.63	8.99	-12.8	0	6	0	61	445.446	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	11.86	-59.31	1	6	1	62	446.454	3	↓ MOL2 SDF SMILES Flexibase

41586962

Analogs

41587165
41587432

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)	4.52	8.3	-13.75	0	7	0	70	457.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	11.18	-59.26	1	7	1	72	458.49	4	↓ MOL2 SDF SMILES Flexibase

41587060

Analogs

41587095
41587392
41587502
41587533
41587566

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)	4.16	8.17	-15.37	0	8	0	80	487.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	11.04	-61.92	1	8	1	81	488.516	5	↓ MOL2 SDF SMILES Flexibase

41587095

Analogs

41587392
41587502
41587533
41587566
41588807

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)	4.14	8.02	-16.51	0	9	0	89	517.534	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.88	-64.23	1	9	1	90	518.542	6	↓ MOL2 SDF SMILES Flexibase

41587135

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)	5.26	9.42	-13.98	0	6	0	61	479.891	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.26	12.3	-59.81	1	6	1	62	480.899	3	↓ MOL2 SDF SMILES Flexibase

41587165

Analogs

41587432
41588438
41588506
41586962

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)	4.55	7.61	-14.14	0	8	0	80	487.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	10.48	-59.93	1	8	1	81	488.516	5	↓ MOL2 SDF SMILES Flexibase

41587197

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)	4.55	7.59	-15.26	0	8	0	80	487.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	10.46	-60.39	1	8	1	81	488.516	5	↓ MOL2 SDF SMILES Flexibase

41587237

Analogs

41588164

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)	6.03	10.84	-12.18	0	6	0	61	469.537	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.03	13.72	-57.8	1	6	1	62	470.545	4	↓ MOL2 SDF SMILES Flexibase

41587277

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)	4.45	9.63	-14.66	0	9	0	107	472.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	12.51	-62.84	1	9	1	108	473.461	4	↓ MOL2 SDF SMILES Flexibase

41587316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	9.58	-14.88	0	8	0	87	485.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	12.45	-62.04	1	8	1	89	486.5	5	↓ MOL2 SDF SMILES Flexibase

41587352

Analogs

41586859
41586899

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)	5.77	9.81	-12.8	0	6	0	61	496.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.77	12.68	-58.61	1	6	1	62	497.354	3	↓ MOL2 SDF SMILES Flexibase

41587392

Analogs

41587502
41587533
41587566
41588089
41588807

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)	4.95	9.17	-13.34	0	7	0	70	471.509	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.95	12.04	-59.17	1	7	1	72	472.517	5	↓ MOL2 SDF SMILES Flexibase

41587432

Analogs

41588438
41588506
41587165
41586962

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)	4.90	9.24	-13.64	0	7	0	70	471.509	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	12.11	-59.08	1	7	1	72	472.517	5	↓ MOL2 SDF SMILES Flexibase

41587502

Analogs

41587533
41587566
41588089
41588807
41586750

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	8.24	-13.53	0	7	0	70	457.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.57	11.12	-59.24	1	7	1	72	458.49	4	↓ MOL2 SDF SMILES Flexibase

41587533

Analogs

41587566
41588807
41588861
41587060
41587095

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)	4.55	8.22	-14.7	0	7	0	70	457.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	11.1	-59.86	1	7	1	72	458.49	4	↓ MOL2 SDF SMILES Flexibase

41587566

Analogs

41588089
41588807
41586750
41587060
41587095

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)	4.51	8.92	-12.53	0	6	0	61	427.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	11.8	-58.11	1	6	1	62	428.464	3	↓ MOL2 SDF SMILES Flexibase

41587601

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)	4.14	7.52	-16.27	0	9	0	89	517.534	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.37	-62.35	1	9	1	90	518.542	6	↓ MOL2 SDF SMILES Flexibase

41587663

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)	5.27	9.45	-12.18	0	6	0	61	506.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.27	12.33	-58.88	1	6	1	62	507.36	3	↓ MOL2 SDF SMILES Flexibase

41587699

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)	4.65	9	-12.09	0	6	0	61	445.446	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.65	11.87	-58.97	1	6	1	62	446.454	3	↓ MOL2 SDF SMILES Flexibase

41587739

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)	5.17	9.44	-11.7	0	6	0	61	461.901	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.17	12.32	-58.35	1	6	1	62	462.909	3	↓ MOL2 SDF SMILES Flexibase

41587780

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)	5.30	9.56	-11.69	0	6	0	61	506.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.30	12.42	-58.26	1	6	1	62	507.36	3	↓ MOL2 SDF SMILES Flexibase

41587857

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)	4.94	9.59	-12.37	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.94	12.47	-58.16	1	6	1	62	442.491	3	↓ MOL2 SDF SMILES Flexibase

41587936

Analogs

41658715

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)	4.91	9.5	-12.43	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	12.36	-58.22	1	6	1	62	442.491	3	↓ MOL2 SDF SMILES Flexibase

41588089

Analogs

41586750
41587392
41587502
41587566

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)	5.43	10.37	-12.31	0	6	0	61	455.51	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	13.24	-57.88	1	6	1	62	456.518	4	↓ MOL2 SDF SMILES Flexibase

41588164

Analogs

41587237

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)	6.22	11.24	-12.19	0	6	0	61	483.564	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.22	14.12	-57.67	1	6	1	62	484.572	4	↓ MOL2 SDF SMILES Flexibase

41588238

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)	4.47	9.64	-15.37	0	9	0	107	472.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	12.52	-63.16	1	9	1	108	473.461	4	↓ MOL2 SDF SMILES Flexibase

41588309

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)	5.32	9.56	-12.04	0	6	0	61	506.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.32	12.43	-58.29	1	6	1	62	507.36	3	↓ MOL2 SDF SMILES Flexibase

41588380

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)	5.80	9.9	-13.4	0	6	0	61	496.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	12.78	-59.42	1	6	1	62	497.354	3	↓ MOL2 SDF SMILES Flexibase

41588438

Analogs

41587165
41587432

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)	4.33	8.3	-14.55	0	8	0	80	487.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	11.18	-61.5	1	8	1	81	488.516	5	↓ MOL2 SDF SMILES Flexibase

41588506

Analogs

41587165
41587432

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)	4.34	8.27	-14.92	0	9	0	89	517.534	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	11.14	-62.24	1	9	1	90	518.542	6	↓ MOL2 SDF SMILES Flexibase

41589406

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)	4.62	9.34	-13.85	0	7	0	64	470.525	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	10.09	-52.79	1	7	0	66	471.533	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	12.22	-58.47	1	7	1	66	471.533	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325202
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 = 325202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325202&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": "325202"        

    });
</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