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

36975961

Analogs

32027058
30694920
30694926
32027052

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)	-2.92	-2.52	-103.12	1	8	-2	130	251.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.37	-0.67	-55.84	2	8	-1	126	252.206	2	↓ MOL2 SDF SMILES Flexibase

36975963

Analogs

32027058
30694920
30694926
32027052

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)	-2.92	-2.52	-103.82	1	8	-2	130	251.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.37	-0.67	-56.67	2	8	-1	126	252.206	2	↓ MOL2 SDF SMILES Flexibase

36975965

Analogs

32027058
30694920
30694926
32027052

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)	-2.92	-2.17	-103.45	1	8	-2	130	251.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.37	-0.32	-56.22	2	8	-1	126	252.206	2	↓ MOL2 SDF SMILES Flexibase

36975967

Analogs

32027058
30694920
30694926
32027052

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)	-2.92	-2.17	-102.8	1	8	-2	130	251.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.37	-0.32	-55.53	2	8	-1	126	252.206	2	↓ MOL2 SDF SMILES Flexibase

62913217

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)	-0.19	0.81	-91.17	0	7	-2	109	249.226	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.65	2.65	-48.77	1	7	-1	106	250.234	2	↓ MOL2 SDF SMILES Flexibase

62913218

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)	-0.19	0.89	-105.21	0	7	-2	109	249.226	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.65	2.73	-47.86	1	7	-1	106	250.234	2	↓ MOL2 SDF SMILES Flexibase

62914716

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)	0.14	1.34	-94.68	0	7	-2	109	263.253	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	3.18	-43.63	1	7	-1	106	264.261	3	↓ MOL2 SDF SMILES Flexibase

62914717

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)	0.14	1.36	-104.84	0	7	-2	109	263.253	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	3.21	-47.16	1	7	-1	106	264.261	3	↓ MOL2 SDF SMILES Flexibase

62922253

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)	0.70	2.1	-95.31	0	7	-2	109	277.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	3.94	-43.88	1	7	-1	106	278.288	4	↓ MOL2 SDF SMILES Flexibase

62922255

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)	0.70	2.14	-105.61	0	7	-2	109	277.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	3.98	-47.42	1	7	-1	106	278.288	4	↓ MOL2 SDF SMILES Flexibase

62969359

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)	0.86	4.8	-41.39	1	5	1	51	255.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.41	-6.45	0	5	0	49	254.721	2	↓ MOL2 SDF SMILES Flexibase

62969360

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)	0.86	4.8	-41.39	1	5	1	51	255.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.39	-6.44	0	5	0	49	254.721	2	↓ MOL2 SDF SMILES Flexibase

62969445

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)	1.62	5.84	-39.08	1	5	1	51	283.783	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.66	-6.06	0	5	0	49	282.775	4	↓ MOL2 SDF SMILES Flexibase

62969446

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)	1.62	5.86	-39.06	1	5	1	51	283.783	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.74	-6.22	0	5	0	49	282.775	4	↓ MOL2 SDF SMILES Flexibase

62984754

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)	0.04	4.05	-41.74	2	6	1	63	250.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	1.68	-8.9	1	6	0	61	249.318	3	↓ MOL2 SDF SMILES Flexibase

62984755

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)	0.04	4.06	-41.75	2	6	1	63	250.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	1.67	-8.91	1	6	0	61	249.318	3	↓ MOL2 SDF SMILES Flexibase

62984756

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)	0.42	4.87	-41.23	2	6	1	63	264.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.49	-8.34	1	6	0	61	263.345	4	↓ MOL2 SDF SMILES Flexibase

62984757

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)	0.42	4.87	-41.19	2	6	1	63	264.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.49	-8.36	1	6	0	61	263.345	4	↓ MOL2 SDF SMILES Flexibase

62984758

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)	0.92	5.62	-41.02	2	6	1	63	278.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.25	-8	1	6	0	61	277.372	5	↓ MOL2 SDF SMILES Flexibase

62984759

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)	0.92	5.63	-41	2	6	1	63	278.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.24	-8.03	1	6	0	61	277.372	5	↓ MOL2 SDF SMILES Flexibase

62984794

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)	-0.33	3.16	-42.06	3	6	1	77	236.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	0.77	-9.22	2	6	0	75	235.291	2	↓ MOL2 SDF SMILES Flexibase

62984795

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)	-0.33	3.15	-42.04	3	6	1	77	236.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	0.74	-9.2	2	6	0	75	235.291	2	↓ MOL2 SDF SMILES Flexibase

62984860

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)	0.80	5.11	-39.28	2	6	1	63	278.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.94	-8.64	1	6	0	61	277.372	5	↓ MOL2 SDF SMILES Flexibase

62984861

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)	0.80	5.13	-39.3	2	6	1	63	278.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.05	-8.69	1	6	0	61	277.372	5	↓ MOL2 SDF SMILES Flexibase

62984862

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)	1.17	5.9	-38.86	2	6	1	63	292.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.87	-7.96	1	6	0	61	291.399	6	↓ MOL2 SDF SMILES Flexibase

62984863

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)	1.17	5.9	-38.78	2	6	1	63	292.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.8	-8	1	6	0	61	291.399	6	↓ MOL2 SDF SMILES Flexibase

62984878

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)	0.42	4.2	-39.68	3	6	1	77	264.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.02	-8.85	2	6	0	75	263.345	4	↓ MOL2 SDF SMILES Flexibase

62984879

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)	0.42	4.22	-39.68	3	6	1	77	264.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.1	-8.93	2	6	0	75	263.345	4	↓ MOL2 SDF SMILES Flexibase

62985064

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)	-0.57	3.02	-42.87	4	7	1	89	251.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	0.62	-10.21	3	7	0	87	250.306	3	↓ MOL2 SDF SMILES Flexibase

62985065

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)	-0.57	3.02	-42.83	4	7	1	89	251.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	0.61	-10.21	3	7	0	87	250.306	3	↓ MOL2 SDF SMILES Flexibase

62985098

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)	0.18	4.06	-40.4	4	7	1	89	279.368	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	1.88	-9.8	3	7	0	87	278.36	5	↓ MOL2 SDF SMILES Flexibase

62985099

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)	0.18	4.08	-40.39	4	7	1	89	279.368	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	1.96	-9.91	3	7	0	87	278.36	5	↓ MOL2 SDF SMILES Flexibase

42434087

Analogs

42434088

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)	-0.42	-1.13	-45.67	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.88	0.73	-11.03	2	6	0	86	223.232	2	↓ MOL2 SDF SMILES Flexibase

42434088

Analogs

42434087

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)	-0.42	-1.12	-45.63	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.88	0.73	-11.05	2	6	0	86	223.232	2	↓ MOL2 SDF SMILES Flexibase

42434803

Analogs

42465643
42465645
42465651
42465653
42470499

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)	0.47	2.77	-9.22	1	5	0	66	241.678	2	↓ MOL2 SDF SMILES Flexibase

42434804

Analogs

42465643
42465645
42465651
42465653
42470499

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)	0.47	2.78	-9.26	1	5	0	66	241.678	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128765
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 = 128765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128765&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": "128765"        

    });
</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