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

36129811

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)	1.29	4.58	-10.08	1	3	0	41	221.3	4	↓ MOL2 SDF SMILES Flexibase

36129813

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)	1.29	4.56	-9.48	1	3	0	41	221.3	4	↓ MOL2 SDF SMILES Flexibase

36133068

Analogs

37832678
37832679

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)	0.64	5.63	-55.12	1	5	-1	81	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	3.58	-16.22	2	5	0	78	265.309	5	↓ MOL2 SDF SMILES Flexibase

36133069

Analogs

37832678
37832679

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)	0.64	5.47	-55.2	1	5	-1	81	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	2.96	-10.17	2	5	0	78	265.309	5	↓ MOL2 SDF SMILES Flexibase

37079508

Analogs

17023287
17023284
17023281
19091259

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)	1.65	8.14	-58.27	0	4	-1	60	248.302	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.08	-13.27	1	4	0	58	249.31	4	↓ MOL2 SDF SMILES Flexibase

37079509

Analogs

17023287
17023284
17023281
19091259

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)	1.65	7.67	-49.01	0	4	-1	60	248.302	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.58	-7.35	1	4	0	58	249.31	4	↓ MOL2 SDF SMILES Flexibase

37080584

Analogs

37829256
37829257
37830582
37830583
37832678

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)	1.27	7.46	-55.07	0	4	-1	60	234.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	5.54	-14.41	1	4	0	58	235.283	3	↓ MOL2 SDF SMILES Flexibase

37080585

Analogs

37829256
37829257
37830582
37830583
37832678

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)	1.27	7.02	-48.86	0	4	-1	60	234.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	4.84	-7.71	1	4	0	58	235.283	3	↓ MOL2 SDF SMILES Flexibase

37096824

Analogs

37829256
37829257
37830582
37830583
37832678

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)	2.15	8.68	-53.81	0	4	-1	60	262.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	7.02	-13.3	1	4	0	58	263.337	5	↓ MOL2 SDF SMILES Flexibase

37096825

Analogs

37829256
37829257
37830582
37830583
37832678

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)	2.15	8.59	-50.07	0	4	-1	60	262.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	6.31	-7.11	1	4	0	58	263.337	5	↓ MOL2 SDF SMILES Flexibase

37829256

Analogs

37080584
37080585
37096824
37096825

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	10.42	-55.93	0	4	-1	60	290.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	8.46	-11.35	1	4	0	58	291.391	6	↓ MOL2 SDF SMILES Flexibase

37829257

Analogs

37080584
37080585
37096824
37096825

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	9.96	-43.29	0	4	-1	60	290.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.92	-5.63	1	4	0	58	291.391	6	↓ MOL2 SDF SMILES Flexibase

37830582

Analogs

37080584
37080585
37096824
37096825

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	9.46	-53.75	0	4	-1	60	276.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7.8	-13.27	1	4	0	58	277.364	6	↓ MOL2 SDF SMILES Flexibase

37830583

Analogs

37080584
37080585
37096824
37096825

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	9.38	-50.2	0	4	-1	60	276.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7.09	-6.97	1	4	0	58	277.364	6	↓ MOL2 SDF SMILES Flexibase

37832678

Analogs

36133069
36133068
37096825
37096824
37080585

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)	1.25	7.22	-55.8	0	5	-1	70	278.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.75	-14.94	1	5	0	67	279.336	6	↓ MOL2 SDF SMILES Flexibase

37832679

Analogs

36133069
36133068
37096825
37096824
37080585

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)	1.25	7.63	-53.5	0	5	-1	70	278.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.13	-8.99	1	5	0	67	279.336	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63314
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 = 63314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63314&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": "63314"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results