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

41513919

Analogs

41514942

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)	3.72	7.67	-44.18	2	7	1	77	502.385	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	5.31	-9.6	1	7	0	75	501.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	5.88	-43.45	0	7	-1	78	500.369	3	↓ MOL2 SDF SMILES Flexibase

41513922

Analogs

41514114
41514945

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)	3.59	7.57	-44.13	2	7	1	77	457.934	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	5.77	-43.5	0	7	-1	78	455.918	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	5.21	-9.7	1	7	0	75	456.926	3	↓ MOL2 SDF SMILES Flexibase

41514114

Analogs

41514945
41513922

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	4.93	-43.19	3	8	1	97	487.96	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	3.24	-46.81	1	8	-1	98	485.944	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	5.51	-29.84	2	8	0	100	486.952	5	↓ MOL2 SDF SMILES Flexibase

41514139

Analogs

41514994

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	4.03	-44.29	3	8	1	97	518.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.56	-45	1	8	-1	98	516.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.08	-40.48	3	8	1	97	518.384	5	↓ MOL2 SDF SMILES Flexibase

41514942

Analogs

41513919

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)	4.10	8.07	-40.24	2	7	1	77	516.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	5.8	-9.03	1	7	0	75	515.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	8.83	-50.47	1	7	0	79	515.404	4	↓ MOL2 SDF SMILES Flexibase

41514945

Analogs

41513922
41514114

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)	3.97	7.96	-40.45	2	7	1	77	471.961	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	6.46	-44.33	0	7	-1	78	469.945	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	8.73	-50.61	1	7	0	79	470.953	4	↓ MOL2 SDF SMILES Flexibase

41514994

Analogs

41514139

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)	3.72	7.42	-40.57	2	7	1	77	502.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	8.18	-50.29	1	7	0	79	501.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	5.15	-9.14	1	7	0	75	501.377	4	↓ MOL2 SDF SMILES Flexibase

41586032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.04	6.94	-14.32	1	9	0	102	514.962	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.72	-44.07	0	9	-1	105	513.954	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.16	-53.41	2	9	1	103	515.97	5	↓ MOL2 SDF SMILES Flexibase

41586086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.67	6.32	-14.47	1	9	0	102	500.935	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.08	-43.33	0	9	-1	105	499.927	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	8.53	-53.83	2	9	1	103	501.943	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 538204
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 = 538204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538204&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": "538204"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results