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

19996138

Analogs

40046395
40046396
40067793
40067796
40115726

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)	1.84	7.57	-73.58	1	6	0	78	360.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.75	-47.16	2	6	1	75	361.443	7	↓ MOL2 SDF SMILES Flexibase

19996142

Analogs

40046395
40046396
40067793
40067796
40115726

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)	1.84	7.57	-74.28	1	6	0	78	360.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.76	-47.47	2	6	1	75	361.443	7	↓ MOL2 SDF SMILES Flexibase

41538306

Analogs

41538309
5928479
5928485
6423973

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)	1.53	4.48	-58.41	0	5	-1	74	288.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	3.74	-13.74	1	5	0	71	289.312	3	↓ MOL2 SDF SMILES Flexibase

41538309

Analogs

5928479
5928485
6423973

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)	1.53	4.45	-58.75	0	5	-1	74	288.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	3.7	-13.81	1	5	0	71	289.312	3	↓ MOL2 SDF SMILES Flexibase

41538313

Analogs

41538317
6420835
6420844
6553855

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)	1.76	5.31	-59.58	0	5	-1	74	302.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	4.56	-14.18	1	5	0	71	303.339	3	↓ MOL2 SDF SMILES Flexibase

41538317

Analogs

6420835
6420844
6553855

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)	1.76	5.26	-59.76	0	5	-1	74	302.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	4.51	-14.12	1	5	0	71	303.339	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57535
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 = 57535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57535&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": "57535"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results