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

62993099

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)	4.73	10.78	-50.35	1	6	60	445.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.67	-11.03	0	6	59	444.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	13.62	-106.4	2	6	61	446.547	6	↓ MOL2 SDF SMILES Flexibase

62993139

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)	4.36	10.13	-51.45	1	6	60	431.512	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.03	-11.11	0	6	59	430.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	12.97	-110.83	2	6	61	432.52	6	↓ MOL2 SDF SMILES Flexibase

41644318

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)	4.33	9.06	-10.16	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	11.89	-48.15	1	5	1	57	388.443	3	↓ MOL2 SDF SMILES Flexibase

41644434

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)	4.04	8.45	-10.32	0	5	0	56	391.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	11.28	-49.15	1	5	1	57	392.406	3	↓ MOL2 SDF SMILES Flexibase

41644553

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)	4.56	8.89	-9.8	0	5	0	56	407.853	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	11.73	-48.63	1	5	1	57	408.861	3	↓ MOL2 SDF SMILES Flexibase

41644662

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)	5.16	9.31	-8.81	0	5	0	56	442.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.16	12.16	-51.18	1	5	1	57	443.306	3	↓ MOL2 SDF SMILES Flexibase

41644776

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)	4.51	8.8	-10.33	0	5	0	56	407.853	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	11.64	-51.41	1	5	1	57	408.861	3	↓ MOL2 SDF SMILES Flexibase

41644894

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)	4.00	8.42	-10.94	0	5	0	56	391.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	11.26	-52.45	1	5	1	57	392.406	3	↓ MOL2 SDF SMILES Flexibase

41645010

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)	3.89	7.74	-11.75	0	6	0	65	403.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.57	-50.6	1	6	1	66	404.442	4	↓ MOL2 SDF SMILES Flexibase

41645345

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)	3.53	7.61	-13.24	0	7	0	74	433.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.45	-53.47	1	7	1	75	434.468	5	↓ MOL2 SDF SMILES Flexibase

41645440

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)	3.51	7.52	-14.53	0	8	0	84	463.486	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	10.36	-55.9	1	8	1	85	464.494	6	↓ MOL2 SDF SMILES Flexibase

41645557

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	8.88	-11.37	0	5	0	56	425.843	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	11.71	-46.54	1	5	1	57	426.851	3	↓ MOL2 SDF SMILES Flexibase

41645671

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)	3.92	7.02	-12.27	0	7	0	74	433.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	9.87	-52.63	1	7	1	75	434.468	5	↓ MOL2 SDF SMILES Flexibase

41645783

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)	3.92	7.01	-12.35	0	7	0	74	433.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	9.86	-46.95	1	7	1	75	434.468	5	↓ MOL2 SDF SMILES Flexibase

41645900

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)	5.39	10.3	-9.75	0	5	0	56	415.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	13.13	-48.27	1	5	1	57	416.497	4	↓ MOL2 SDF SMILES Flexibase

41646012

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	9.1	-13.28	0	8	0	102	418.405	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.82	11.93	-58.84	1	8	1	103	419.413	4	↓ MOL2 SDF SMILES Flexibase

41646123

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)	4.05	9.01	-12.77	0	7	0	82	431.444	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	11.86	-49.76	1	7	1	83	432.452	5	↓ MOL2 SDF SMILES Flexibase

41646230

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)	5.14	9.25	-10.39	0	5	0	56	442.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	12.1	-45.86	1	5	1	57	443.306	3	↓ MOL2 SDF SMILES Flexibase

41646348

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)	4.31	8.62	-11.07	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	11.45	-50.63	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

41646468

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)	4.26	8.68	-11.47	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	11.52	-50.42	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

41646698

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)	3.94	7.68	-11.28	0	6	0	65	403.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	10.53	-50.62	1	6	1	66	404.442	4	↓ MOL2 SDF SMILES Flexibase

41646811

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)	3.91	7.67	-11.56	0	6	0	65	403.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.51	-45.22	1	6	1	66	404.442	4	↓ MOL2 SDF SMILES Flexibase

41646928

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)	3.88	8.38	-10.18	0	5	0	56	373.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	11.21	-48.15	1	5	1	57	374.416	3	↓ MOL2 SDF SMILES Flexibase

41647028

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)	3.51	6.91	-14.3	0	8	0	84	463.486	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.75	-54	1	8	1	85	464.494	6	↓ MOL2 SDF SMILES Flexibase

41647110

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)	4.67	8.35	-10.68	0	6	0	65	482.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	11.2	-45.94	1	6	1	66	483.338	4	↓ MOL2 SDF SMILES Flexibase

41647210

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)	4.64	8.88	-10.25	0	5	0	56	452.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	11.74	-51.6	1	5	1	57	453.312	3	↓ MOL2 SDF SMILES Flexibase

41647330

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)	4.02	8.44	-11.02	0	5	0	56	391.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	11.28	-44.66	1	5	1	57	392.406	3	↓ MOL2 SDF SMILES Flexibase

41647445

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)	4.53	8.89	-10.3	0	5	0	56	407.853	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	11.73	-44.49	1	5	1	57	408.861	3	↓ MOL2 SDF SMILES Flexibase

41647549

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)	4.66	8.98	-10.29	0	5	0	56	452.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.66	11.83	-44.32	1	5	1	57	453.312	3	↓ MOL2 SDF SMILES Flexibase

41647673

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)	4.30	9.05	-9.97	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.88	-48.19	1	5	1	57	388.443	3	↓ MOL2 SDF SMILES Flexibase

41647825

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)	4.28	8.93	-9.92	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	11.77	-47.8	1	5	1	57	388.443	3	↓ MOL2 SDF SMILES Flexibase

41648134

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	9.82	-9.91	0	5	0	56	401.462	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	12.65	-48.06	1	5	1	57	402.47	4	↓ MOL2 SDF SMILES Flexibase

41648293

Analogs

13730653
13736603
13691451

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)	5.59	10.7	-9.72	0	5	0	56	429.516	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	13.53	-48.1	1	5	1	57	430.524	4	↓ MOL2 SDF SMILES Flexibase

41648489

Analogs

13730653
13691451
9486440

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	9.09	-12.96	0	8	0	102	418.405	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	11.93	-54.09	1	8	1	103	419.413	4	↓ MOL2 SDF SMILES Flexibase

41648666

Analogs

13730653
13736603
9486440

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)	4.69	8.99	-9.63	0	5	0	56	452.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.69	11.84	-48.55	1	5	1	57	453.312	3	↓ MOL2 SDF SMILES Flexibase

41648855

Analogs

13730653
13736603
13691451

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)	5.16	9.35	-10.42	0	5	0	56	442.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.16	12.19	-45.55	1	5	1	57	443.306	3	↓ MOL2 SDF SMILES Flexibase

41649046

Analogs

13689909
13687559
13693574

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)	3.70	7.74	-12.63	0	7	0	74	433.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	10.57	-54.09	1	7	1	75	434.468	5	↓ MOL2 SDF SMILES Flexibase

41649223

Analogs

13689909
13687559
13693574

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)	3.71	7.68	-13.26	0	8	0	84	463.486	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.52	-56.02	1	8	1	85	464.494	6	↓ MOL2 SDF SMILES Flexibase

41651716

Analogs

13730653
9486440
13691451

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)	3.98	8.77	-11.46	0	6	0	59	416.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	9.55	-51.31	1	6	0	60	417.485	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.64	-48.62	1	6	1	60	417.485	4	↓ MOL2 SDF SMILES Flexibase

41652404

Analogs

13736603

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)	3.95	8.41	-10.18	0	5	0	56	373.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	11.24	-48.38	1	5	1	57	374.416	3	↓ MOL2 SDF SMILES Flexibase

41652625

Analogs

13690020
13721203

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)	3.67	7.78	-10.31	0	5	0	56	377.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	10.62	-49.55	1	5	1	57	378.379	3	↓ MOL2 SDF SMILES Flexibase

41652857

Analogs

13736603
13690020

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)	4.18	8.23	-9.84	0	5	0	56	393.826	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	11.07	-48.89	1	5	1	57	394.834	3	↓ MOL2 SDF SMILES Flexibase

41653083

Analogs

13736603
13730653
13721337

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)	4.79	8.66	-8.95	0	5	0	56	428.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.79	11.5	-51.49	1	5	1	57	429.279	3	↓ MOL2 SDF SMILES Flexibase

41653323

Analogs

13736603
13730653
13690020

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)	4.13	8.17	-10.37	0	5	0	56	393.826	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	11	-51.76	1	5	1	57	394.834	3	↓ MOL2 SDF SMILES Flexibase

41653730

Analogs

13721337

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)	3.51	7.11	-11.67	0	6	0	65	389.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.94	-50.85	1	6	1	66	390.415	4	↓ MOL2 SDF SMILES Flexibase

41654562

Analogs

13690020
13721203

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)	4.25	8.22	-11.04	0	5	0	56	411.816	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	11.05	-46.87	1	5	1	57	412.824	3	↓ MOL2 SDF SMILES Flexibase

41655186

Analogs

13736603
13730653
13721337

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)	5.02	9.65	-9.87	0	5	0	56	401.462	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	12.48	-48.54	1	5	1	57	402.47	4	↓ MOL2 SDF SMILES Flexibase

41655424

Analogs

13736603
13730653

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)	3.44	8.43	-13.37	0	8	0	102	404.378	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.27	-59.38	1	8	1	103	405.386	4	↓ MOL2 SDF SMILES Flexibase

41655659

Analogs

13736603
13721337
13730653

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)	3.67	8.38	-12.76	0	7	0	82	417.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	11.21	-54.33	1	7	1	83	418.425	5	↓ MOL2 SDF SMILES Flexibase

41655888

Analogs

13736603
13730653
13721337

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	8.6	-10.47	0	5	0	56	428.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	11.44	-46.12	1	5	1	57	429.279	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 329213
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 = 329213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=329213&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": "329213"        

    });
</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