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

45619945

Analogs

19637092

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)	2.45	5.78	-32.35	2	3	1	28	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.02	-100.43	3	3	2	29	270.461	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	5.63	-35.98	2	3	1	28	269.453	6	↓ MOL2 SDF SMILES Flexibase

45619947

Analogs

19637092

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)	2.45	5.78	-32.37	2	3	1	28	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	5.63	-35.95	2	3	1	28	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.02	-100.4	3	3	2	29	270.461	6	↓ MOL2 SDF SMILES Flexibase

45619950

Analogs

65372556
65372557
35649778
40694289
23282346

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)	1.94	4.99	-31.78	2	3	1	28	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	7.24	-99.37	3	3	2	29	256.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.85	-35.7	2	3	1	28	255.426	5	↓ MOL2 SDF SMILES Flexibase

45619953

Analogs

65372556
65372557
35649778
40694289
23282346

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)	1.94	4.99	-31.79	2	3	1	28	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.05	-35.4	2	3	1	28	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	7.24	-99.38	3	3	2	29	256.434	5	↓ MOL2 SDF SMILES Flexibase

52038523

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)	2.31	9.38	-81.93	4	4	2	45	268.449	4	↓ MOL2 SDF SMILES Flexibase

52834012

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)	0.68	5.08	-38.08	4	5	1	66	227.332	2	↓ MOL2 SDF SMILES Flexibase

19432842

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)	0.79	2.87	-26.43	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.67	-33.16	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4	-105.09	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

19432844

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)	0.79	2.83	-26.51	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.67	-33.15	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4	-105.24	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

53342151

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	5.19	-81.72	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.84	-31.8	2	4	1	29	270.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	7.42	-192.83	4	4	3	35	272.457	7	↓ MOL2 SDF SMILES Flexibase

19440460

Analogs

32006590
32006591
36677448
36677449
36677490

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)	1.32	4.53	-29.78	2	2	1	16	183.319	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.71	-39.36	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

19440462

Analogs

32006590
32006591
36677448
36677449
36677490

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)	1.32	4.4	-30.57	2	2	1	16	183.319	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.55	-39.68	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

19442312

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)	1.75	4.21	-27.35	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6.42	-91.61	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.59	-31.78	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase

19442314

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)	1.75	4.18	-26.44	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6.4	-92.24	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.71	-31.93	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase

19447577

Analogs

36990306
36990307

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)	2.37	8.2	-35.97	1	4	1	28	310.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.17	-36.14	1	4	1	28	310.506	5	↓ MOL2 SDF SMILES Flexibase

19449885

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)	1.95	5.31	-36.83	2	4	1	37	268.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.3	-39.13	2	4	1	37	268.425	4	↓ MOL2 SDF SMILES Flexibase

53389419

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)	2.54	7.59	-83.92	3	3	2	24	269.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	9.82	-196.64	4	3	3	25	270.485	7	↓ MOL2 SDF SMILES Flexibase

53389420

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)	1.77	5.79	-81.33	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.55	-32.56	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	8.03	-193.87	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

53389423

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)	1.77	5.79	-81.38	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.56	-31.86	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	8.03	-193.84	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

53389428

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)	3.22	8.14	-82.34	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	10.39	-196.7	4	3	3	25	284.512	7	↓ MOL2 SDF SMILES Flexibase

53389431

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)	3.22	8.14	-82.3	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	10.38	-196.7	4	3	3	25	284.512	7	↓ MOL2 SDF SMILES Flexibase

53389433

Analogs

40771113

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)	2.76	8.09	-84.88	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	10.32	-198.71	4	3	3	25	284.512	7	↓ MOL2 SDF SMILES Flexibase

53389435

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)	1.36	5.88	-86.46	3	4	2	34	285.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.52	-32.79	2	4	1	29	284.468	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	8.11	-199.66	4	4	3	35	286.484	8	↓ MOL2 SDF SMILES Flexibase

53389437

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)	3.20	8.01	-81.96	3	3	2	24	283.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.25	-196.93	4	3	3	25	284.512	7	↓ MOL2 SDF SMILES Flexibase

53389440

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)	1.75	6.61	-82.84	3	3	2	24	253.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	5.23	-31.16	2	3	1	20	252.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	8.85	-195.36	4	3	3	25	254.442	6	↓ MOL2 SDF SMILES Flexibase

53389443

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)	1.47	6.17	-81.92	3	4	2	34	285.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.81	-31.61	2	4	1	29	284.468	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	8.4	-193.39	4	4	3	35	286.484	8	↓ MOL2 SDF SMILES Flexibase

53389448

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)	3.03	8.88	-85.18	3	3	2	24	297.531	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	11.11	-198.86	4	3	3	25	298.539	8	↓ MOL2 SDF SMILES Flexibase

53389450

Analogs

40771113

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)	3.08	8.47	-85.71	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

53389452

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)	0.50	3.59	-99.89	3	5	2	58	319.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	2.23	-41.75	2	5	1	54	318.507	7	↓ MOL2 SDF SMILES Flexibase

53389457

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)	2.03	5.15	-33.78	2	3	1	20	294.385	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.51	-90.23	3	3	2	24	295.393	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	7.39	-104.92	3	3	2	21	295.393	6	↓ MOL2 SDF SMILES Flexibase

53389459

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)	2.91	7.75	-82.38	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.01	-197.03	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53389462

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)	2.91	7.88	-81.88	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.12	-196.34	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53389463

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)	1.74	6.85	-86.42	3	4	2	34	299.503	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	9.08	-199.72	4	4	3	35	300.511	9	↓ MOL2 SDF SMILES Flexibase

53389465

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)	1.26	5.17	-32.91	2	3	1	20	250.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	6.55	-85.13	3	3	2	24	251.418	5	↓ MOL2 SDF SMILES Flexibase

53389471

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)	3.05	8.37	-84.4	3	3	2	24	283.504	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	10.6	-197.48	4	3	3	25	284.512	8	↓ MOL2 SDF SMILES Flexibase

53389473

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)	3.55	9.15	-84.65	3	3	2	24	297.531	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.38	-197.92	4	3	3	25	298.539	9	↓ MOL2 SDF SMILES Flexibase

53389475

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)	3.14	7.48	-80.84	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.73	-194.92	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53389477

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)	1.14	7.33	-167.62	4	4	3	29	285.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.51	-31.66	2	4	1	23	283.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	5.98	-74.05	3	4	2	24	284.492	7	↓ MOL2 SDF SMILES Flexibase

53389479

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)	1.40	8.11	-157.57	4	4	3	29	299.527	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	6.77	-72.95	3	4	2	24	298.519	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.64	-85.99	3	4	2	28	298.519	8	↓ MOL2 SDF SMILES Flexibase

53494193

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	6.2	-85.03	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.79	-33.08	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	8.03	-199.17	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

53494195

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	6.13	-82.98	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.38	-29.56	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	8.04	-195.38	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

53494197

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)	2.08	7.62	-85.5	3	3	2	24	267.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.25	-31.48	2	3	1	20	266.453	6	↓ MOL2 SDF SMILES Flexibase

53494199

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)	2.08	7.56	-84.9	3	3	2	24	267.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	5.85	-29.34	2	3	1	20	266.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	9.47	-199.54	4	3	3	25	268.469	6	↓ MOL2 SDF SMILES Flexibase

53494201

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)	3.47	8.44	-83.86	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase

53494203

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)	3.47	8.49	-83.64	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase

53494205

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)	2.99	8.33	-83.49	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.25	-199.39	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53494207

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)	2.99	8.33	-83.74	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.25	-199.61	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53494209

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)	2.99	8.38	-83.56	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.23	-199.68	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53494211

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)	2.99	8.38	-83.56	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.23	-199.36	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

53494213

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	8.87	-85.01	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

53494215

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	8.95	-84.73	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17317
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 = 17317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17317&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": "17317"        

    });
</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