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

62962327

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)	-1.42	-3.16	-65.94	3	5	1	74	235.329	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.42	-3.54	-10.84	2	5	0	73	234.321	2	↓ MOL2 SDF SMILES Flexibase

62962328

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)	-1.42	-3.17	-63.42	3	5	1	74	235.329	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.42	-3.5	-11.18	2	5	0	73	234.321	2	↓ MOL2 SDF SMILES Flexibase

62962337

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)	-0.69	-1.8	-64.31	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-2.12	-11.07	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962338

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)	-0.69	-1.53	-64.77	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-1.85	-10.92	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962339

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)	-0.69	-1.53	-65.23	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-1.85	-11	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962344

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)	-1.05	-2.54	-64	3	5	1	74	249.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	-3.32	-11.55	2	5	0	73	248.348	2	↓ MOL2 SDF SMILES Flexibase

62962345

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)	-1.05	-2.4	-63.76	3	5	1	74	249.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	-3.23	-11.28	2	5	0	73	248.348	2	↓ MOL2 SDF SMILES Flexibase

62962460

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)	-1.09	-2.88	-61.03	3	5	1	74	249.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	-2.93	-12.6	2	5	0	73	248.348	2	↓ MOL2 SDF SMILES Flexibase

62962461

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)	-1.09	-2.88	-62.77	3	5	1	74	249.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	-3.2	-10.4	2	5	0	73	248.348	2	↓ MOL2 SDF SMILES Flexibase

62962462

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)	-0.72	-2.1	-63.36	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-2.51	-10.36	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962463

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)	-0.72	-2.15	-61.58	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-2.23	-12.72	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962464

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)	-0.55	-1.72	-64.37	3	5	1	74	263.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-2.03	-11.03	2	5	0	73	262.375	3	↓ MOL2 SDF SMILES Flexibase

62962465

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)	-0.55	-1.57	-63.7	3	5	1	74	263.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-1.93	-10.83	2	5	0	73	262.375	3	↓ MOL2 SDF SMILES Flexibase

62962488

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)	-0.61	-1.49	-65.16	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.61	-1.85	-10.96	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962489

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)	-0.61	-1.52	-65.23	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.61	-1.98	-10.87	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962492

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)	-0.55	-2.3	-60.19	3	5	1	74	263.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-2.25	-12.61	2	5	0	73	262.375	3	↓ MOL2 SDF SMILES Flexibase

62962493

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)	-0.55	-2.11	-62.65	3	5	1	74	263.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-2.43	-9.85	2	5	0	73	262.375	3	↓ MOL2 SDF SMILES Flexibase

62962564

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	-1.28	-60.47	3	5	1	74	277.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-1.24	-12.56	2	5	0	73	276.402	3	↓ MOL2 SDF SMILES Flexibase

62962565

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	-1.37	-63.26	3	5	1	74	277.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-1.9	-9.94	2	5	0	73	276.402	3	↓ MOL2 SDF SMILES Flexibase

62962566

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	-1.55	-60.53	3	5	1	74	277.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-1.5	-12.97	2	5	0	73	276.402	3	↓ MOL2 SDF SMILES Flexibase

62962567

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	-1.11	-63.52	3	5	1	74	277.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-1.65	-9.64	2	5	0	73	276.402	3	↓ MOL2 SDF SMILES Flexibase

62962572

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)	-0.61	-2.86	-62.53	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.61	-2.68	-10.05	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962573

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)	-0.61	-2.39	-63.47	3	5	1	74	263.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.61	-3.06	-9.88	2	5	0	73	262.375	2	↓ MOL2 SDF SMILES Flexibase

62962704

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)	-0.24	-0.76	-65.77	3	5	1	74	277.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	-1.12	-10.88	2	5	0	73	276.402	2	↓ MOL2 SDF SMILES Flexibase

62962705

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)	-0.24	-0.91	-65.52	3	5	1	74	277.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	-1.23	-10.99	2	5	0	73	276.402	2	↓ MOL2 SDF SMILES Flexibase

62963356

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)	-2.96	-1.39	-45.69	0	6	-1	87	248.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.96	0.75	-34.25	1	6	0	88	249.288	2	↓ MOL2 SDF SMILES Flexibase

62963357

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)	-2.96	-0.94	-51.26	0	6	-1	87	248.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.96	1.35	-44.34	1	6	0	88	249.288	2	↓ MOL2 SDF SMILES Flexibase

62963374

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)	-0.44	-1.66	-16.25	0	5	0	70	230.289	1	↓ MOL2 SDF SMILES Flexibase

62963375

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)	-0.44	-1.71	-17.79	0	5	0	70	230.289	1	↓ MOL2 SDF SMILES Flexibase

42451445

Analogs

44477714
44477717
37487326

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)	0.02	-1.79	-12.3	1	5	0	67	263.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	-0.21	-45.98	2	5	1	68	264.367	2	↓ MOL2 SDF SMILES Flexibase

42451447

Analogs

44477714
44477717
37487326

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)	0.02	-1.93	-11.92	1	5	0	67	263.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	0.71	-47.26	2	5	1	68	264.367	2	↓ MOL2 SDF SMILES Flexibase

42451449

Analogs

44477714
44477717
37487326

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)	0.02	-2.05	-12.45	1	5	0	67	263.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	-0.16	-46.35	2	5	1	68	264.367	2	↓ MOL2 SDF SMILES Flexibase

42451451

Analogs

44477714
44477717
37487326

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)	0.02	-1.67	-11.74	1	5	0	67	263.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	0.67	-46.86	2	5	1	68	264.367	2	↓ MOL2 SDF SMILES Flexibase

42462750

Analogs

19229288

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)	-0.40	-2.89	-12.78	1	5	0	67	249.332	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.40	-0.97	-46.12	2	5	1	68	250.34	1	↓ MOL2 SDF SMILES Flexibase

42462752

Analogs

19229288

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)	-0.40	-3.55	-10.46	1	5	0	67	249.332	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.40	-1.61	-41.53	2	5	1	68	250.34	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35512
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 = 35512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35512&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": "35512"        

    });
</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