ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36163449

Analogs

36163452
37791432
37791433
37842168
37842169

Draw Identity 99% 90% 80% 70%

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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)	1.97	5.71	-13.42	2	4	0	58	265.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.17	-45.82	3	4	1	59	266.324	3	↓ MOL2 SDF SMILES Flexibase

36163452

Analogs

37791432
37791433
37842168
37842169
36163449

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)	1.97	5.72	-13.42	2	4	0	58	265.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.17	-45.8	3	4	1	59	266.324	3	↓ MOL2 SDF SMILES Flexibase

36164429

Analogs

36165408
36165946
37841172
37841273
37842067

Draw Identity 99% 90% 80% 70%

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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)	1.19	6.65	-14.79	1	4	0	49	265.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	7.11	-39.08	2	4	1	50	266.324	3	↓ MOL2 SDF SMILES Flexibase

37842067

Analogs

36165946
36165408
36164429

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)	1.56	7.71	-13.64	1	4	0	49	279.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	8.16	-40.43	2	4	1	50	280.351	4	↓ MOL2 SDF SMILES Flexibase

37842168

Analogs

36163452
36163449

Draw Identity 99% 90% 80% 70%

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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)	1.75	6.95	-15.19	1	4	0	49	279.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.4	-40.85	2	4	1	50	280.351	3	↓ MOL2 SDF SMILES Flexibase

37842169

Analogs

36163452
36163449

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)	1.75	6.85	-14.33	1	4	0	49	279.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.31	-43.42	2	4	1	50	280.351	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80560
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 = 80560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80560&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": "80560"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results