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

41647931

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)	1.92	4.68	-10.4	0	6	0	65	352.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.15	-43.87	1	6	1	66	353.398	4	↓ MOL2 SDF SMILES Flexibase

41647943

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	5.89	-8.23	0	5	0	56	336.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.86	-44.19	1	5	1	57	337.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.34	-96.97	2	5	2	58	338.407	2	↓ MOL2 SDF SMILES Flexibase

41647954

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)	2.19	5.34	-9.9	0	6	0	65	366.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.81	-43.71	1	6	1	66	367.425	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.67	-105.11	2	6	2	67	368.433	5	↓ MOL2 SDF SMILES Flexibase

41647958

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)	3.06	7.48	-8.26	0	5	0	56	350.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	9.81	-46.66	1	5	1	57	351.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.23	-99.13	2	5	2	58	352.434	3	↓ MOL2 SDF SMILES Flexibase

41658794

Analogs

13735017
20649708
20646773

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	4.02	-10.48	0	6	0	65	338.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	4.48	-44.14	1	6	1	66	339.371	4	↓ MOL2 SDF SMILES Flexibase

41658811

Analogs

13735017
20649708
20646773

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)	2.23	5.24	-8.33	0	5	0	56	322.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	8.22	-44.43	1	5	1	57	323.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.7	-97.14	2	5	2	58	324.38	2	↓ MOL2 SDF SMILES Flexibase

41658828

Analogs

13735017
20649708
20646773

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)	1.81	4.68	-9.97	0	6	0	65	352.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	8.02	-105.25	2	6	2	67	354.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	7.54	-50.77	1	6	1	66	353.398	5	↓ MOL2 SDF SMILES Flexibase

41658834

Analogs

13735017
20649708
20646773

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	6.64	-8.16	0	5	0	56	336.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	9.15	-46.96	1	5	1	57	337.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	9.63	-99.39	2	5	2	58	338.407	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561022
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 = 561022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561022&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": "561022"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results