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

33819068

Analogs

34086760
34086761
34086764
34086765
34086766

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)	4.65	12.92	-40.78	1	9	1	90	464.546	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	13.58	-91.92	2	9	2	91	465.554	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	11.82	-21.26	0	9	0	89	463.538	7	↓ MOL2 SDF SMILES Flexibase

33819071

Analogs

34086760
34086764
34086765
28604512

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)	5.73	11.91	-41.13	2	9	1	99	484.964	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	10.81	-21.51	1	9	0	97	483.956	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	12.59	-93.73	3	9	2	100	485.972	7	↓ MOL2 SDF SMILES Flexibase

33819072

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)	5.11	10.69	-42.17	2	10	1	108	480.545	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	9.59	-22.75	1	10	0	107	479.537	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	11.36	-93.52	3	10	2	109	481.553	8	↓ MOL2 SDF SMILES Flexibase

33819073

Analogs

34086760
34086765

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)	6.36	12.49	-40.96	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.39	-21.45	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.16	-94.4	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

33819074

Analogs

34086760
34086764
34086765
28604512

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)	5.30	13.43	-40.92	1	9	1	90	498.991	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	12.33	-21.27	0	9	0	89	497.983	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	14.09	-92.14	2	9	2	91	499.999	7	↓ MOL2 SDF SMILES Flexibase

33819079

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)	6.36	12.42	-40.55	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.32	-21.03	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.1	-93.75	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

33819080

Analogs

34086760
34086764
34086767
28604512

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)	6.38	13.71	-40.26	2	9	1	99	492.6	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.38	12.62	-21.04	1	9	0	97	491.592	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.38	14.38	-90.96	3	9	2	100	493.608	9	↓ MOL2 SDF SMILES Flexibase

33819081

Analogs

34086760
34086764
34086767
28604512

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)	5.96	15.26	-40.7	1	9	1	90	506.627	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	15.9	-91.62	2	9	2	91	507.635	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	14.16	-21.22	0	9	0	89	505.619	9	↓ MOL2 SDF SMILES Flexibase

33819082

Analogs

34086760
34086765

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)	6.36	12.37	-42	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.27	-22.26	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.04	-96.68	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13820
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 = 13820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13820&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": "13820"        

    });
</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