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

12536831

Analogs

5392413

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	6.6	-12.22	0	4	0	46	277.327	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.88	-46.46	1	4	1	47	278.335	2	↓ MOL2 SDF SMILES Flexibase

12537040

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)	1.39	4.98	-20.62	2	6	0	84	348.406	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	5.26	-57.71	3	6	1	85	349.414	6	↓ MOL2 SDF SMILES Flexibase

12537832

Analogs

5392413

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)	2.49	8.62	-11.59	0	4	0	46	305.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.9	-45.23	1	4	1	47	306.389	4	↓ MOL2 SDF SMILES Flexibase

12539179

Analogs

217721
3044494

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)	3.34	9.23	-47.13	2	5	1	59	377.512	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.51	-96.12	3	5	2	61	378.52	7	↓ MOL2 SDF SMILES Flexibase

22750222

Analogs

44193279

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)	2.06	7.42	-14.72	1	6	0	81	349.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.81	-48.46	2	6	1	86	350.398	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.27	-96.64	3	6	2	88	351.406	7	↓ MOL2 SDF SMILES Flexibase

60612629

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	4.36	-12.4	2	6	0	84	334.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	4.82	-42.96	3	6	1	85	335.387	5	↓ MOL2 SDF SMILES Flexibase

60612720

Analogs

10432811

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)	2.10	7.34	-16.42	1	6	0	75	362.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.8	-46.46	2	6	1	76	363.441	6	↓ MOL2 SDF SMILES Flexibase

1385167

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)	2.87	5.46	-11.42	0	4	0	44	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	5.92	-40.27	1	4	1	45	267.308	3	↓ MOL2 SDF SMILES Flexibase

2576197

Analogs

6335345

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)	1.16	-5.77	-13.32	3	5	0	80	264.288	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	-5.66	-47.89	4	5	1	82	265.296	2	↓ MOL2 SDF SMILES Flexibase

55091079

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)	3.43	7.29	-11.47	1	4	0	55	370.25	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	7.75	-48.99	2	4	1	56	371.258	3	↓ MOL2 SDF SMILES Flexibase

55107923

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)	3.28	9.23	-10.81	0	4	0	46	384.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.68	-47.51	1	4	1	47	385.285	4	↓ MOL2 SDF SMILES Flexibase

55111392

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)	2.75	5.64	-12.23	1	4	0	55	342.196	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.1	-49.44	2	4	1	56	343.204	2	↓ MOL2 SDF SMILES Flexibase

55112623

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)	3.40	7.03	-10.99	1	4	0	55	368.234	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.48	-48.25	2	4	1	56	369.242	4	↓ MOL2 SDF SMILES Flexibase

55158376

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)	2.71	6.54	-14.33	1	5	0	64	358.195	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7	-52.74	2	5	1	65	359.203	3	↓ MOL2 SDF SMILES Flexibase

67113726

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)	3.57	10.59	-11.21	0	4	0	46	347.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	11.14	-45.57	1	4	1	47	348.47	5	↓ MOL2 SDF SMILES Flexibase

67113727

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)	3.57	10.41	-11.41	0	4	0	46	347.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	10.86	-45.43	1	4	1	47	348.47	5	↓ MOL2 SDF SMILES Flexibase

41655119

Analogs

3148572

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)	2.38	6.49	-44.89	0	5	-1	75	279.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.95	-62.05	1	5	0	76	280.283	3	↓ MOL2 SDF SMILES Flexibase

41655229

Analogs

937115

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)	3.87	8.56	-40.36	0	4	-1	66	407.041	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	9.02	-59.35	1	4	0	67	408.049	2	↓ MOL2 SDF SMILES Flexibase

41655283

Analogs

6883566
4241799

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)	2.25	8.02	-41.37	0	4	-1	66	346.135	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	8.48	-60.79	1	4	0	67	347.143	2	↓ MOL2 SDF SMILES Flexibase

41655810

Analogs

26463485
2521455

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)	3.61	8.29	-39.38	0	4	-1	66	318.139	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	8.74	-57.55	1	4	0	67	319.147	2	↓ MOL2 SDF SMILES Flexibase

41655901

Analogs

323653
416407

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)	2.86	7.97	-44.74	0	4	-1	66	281.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.43	-60.97	1	4	0	67	282.274	2	↓ MOL2 SDF SMILES Flexibase

41656027

Analogs

8549128
392586

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	8.66	-45.61	0	4	-1	66	342.172	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.12	-65.09	1	4	0	67	343.18	2	↓ MOL2 SDF SMILES Flexibase

41656088

Analogs

31775930

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)	3.09	7.79	-47.45	0	4	-1	66	301.684	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	8.25	-64.81	1	4	0	67	302.692	2	↓ MOL2 SDF SMILES Flexibase

41656269

Analogs

1671971
875146

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)	3.00	7.74	-41.94	0	4	-1	66	283.694	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.19	-60.74	1	4	0	67	284.702	2	↓ MOL2 SDF SMILES Flexibase

42134820

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)	2.58	7.44	-48.53	0	4	-1	66	285.229	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.89	-69.47	1	4	0	67	286.237	2	↓ MOL2 SDF SMILES Flexibase

42135348

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	7.87	-39.7	0	4	-1	66	346.135	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.33	-60.65	1	4	0	67	347.143	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28213
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 = 28213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28213&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": "28213"        

    });
</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