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

53664443

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)	2.11	7.81	-49.05	2	4	1	46	277.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	8.26	-80.96	3	4	2	47	278.425	4	↓ MOL2 SDF SMILES Flexibase

53664576

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)	2.61	8.56	-50.12	2	4	1	46	291.444	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.02	-82.45	3	4	2	47	292.452	5	↓ MOL2 SDF SMILES Flexibase

53664713

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	8.31	-48.05	2	4	1	46	291.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	8.77	-80.24	3	4	2	47	292.452	4	↓ MOL2 SDF SMILES Flexibase

36754955

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	4.29	-53.53	3	4	1	57	235.336	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	4.74	-87.3	4	4	2	58	236.344	1	↓ MOL2 SDF SMILES Flexibase

62843789

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)	1.79	7.86	-49.54	0	5	-1	69	276.341	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	8.31	-58.82	1	5	0	70	277.349	2	↓ MOL2 SDF SMILES Flexibase

62845890

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)	2.12	8.31	-48.77	0	5	-1	69	290.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	8.77	-57.9	1	5	0	70	291.376	3	↓ MOL2 SDF SMILES Flexibase

62846183

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)	2.68	9.08	-49.07	0	5	-1	69	304.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	9.53	-58.25	1	5	0	70	305.403	4	↓ MOL2 SDF SMILES Flexibase

62874698

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)	1.79	8.25	-50.2	0	5	-1	69	276.341	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	8.71	-55.63	1	5	0	70	277.349	2	↓ MOL2 SDF SMILES Flexibase

62874699

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)	1.79	8.22	-50.19	0	5	-1	69	276.341	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	8.68	-55.32	1	5	0	70	277.349	2	↓ MOL2 SDF SMILES Flexibase

62875170

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)	2.12	8.75	-49.46	0	5	-1	69	290.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	9.2	-54.58	1	5	0	70	291.376	3	↓ MOL2 SDF SMILES Flexibase

62875171

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)	2.12	8.65	-54.09	0	5	-1	69	290.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	9.1	-46.27	1	5	0	70	291.376	3	↓ MOL2 SDF SMILES Flexibase

62875416

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)	2.68	9.49	-49.83	0	5	-1	69	304.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	9.95	-54.86	1	5	0	70	305.403	4	↓ MOL2 SDF SMILES Flexibase

62875417

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)	2.68	9.41	-54.43	0	5	-1	69	304.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	9.87	-46.28	1	5	0	70	305.403	4	↓ MOL2 SDF SMILES Flexibase

70190189

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	7.54	-48.33	2	4	1	46	277.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8	-77.98	3	4	2	47	278.425	4	↓ MOL2 SDF SMILES Flexibase

70194020

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)	2.47	6.97	-40.2	2	4	1	46	277.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.42	-86.2	3	4	2	47	278.425	4	↓ MOL2 SDF SMILES Flexibase

70194022

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)	2.47	6.96	-40.21	2	4	1	46	277.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.42	-86.33	3	4	2	47	278.425	4	↓ MOL2 SDF SMILES Flexibase

48963006

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)	1.44	6.12	-15.51	1	5	0	58	290.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.57	-36.06	2	5	1	59	291.4	3	↓ MOL2 SDF SMILES Flexibase

37115736

Analogs

28624593
28624595
28624606
28624607

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)	1.54	7.55	-50.44	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	8.01	-54.65	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase

37115737

Analogs

28624593
28624595
28624606
28624607

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)	1.54	7.59	-45.87	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	8.04	-53.3	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase

49320419

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)	2.45	8.71	-29.81	1	4	1	33	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	9.18	-84.78	2	4	2	35	278.425	3	↓ MOL2 SDF SMILES Flexibase

49320421

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)	2.45	8.35	-37.01	1	4	1	33	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.8	-83.16	2	4	2	35	278.425	3	↓ MOL2 SDF SMILES Flexibase

67540676

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)	1.10	2.24	-8.69	2	5	0	69	279.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	2.69	-27.72	3	5	1	71	280.373	2	↓ MOL2 SDF SMILES Flexibase

37382642

Analogs

44619550
44619553

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)	0.21	7.08	-52.69	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	7.53	-42.25	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase

37382645

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)	0.21	7.07	-52.78	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	7.52	-42.39	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86200
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 = 86200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86200&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": "86200"        

    });
</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