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

41650731

Analogs

28541897
20649743
28182864
20663763

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)	5.14	11.88	-11.72	0	5	0	48	456.567	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	14.72	-57.36	1	5	1	49	457.575	4	↓ MOL2 SDF SMILES Flexibase

41650934

Analogs

28541897
28182864
20649743
23127137

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)	5.52	12.8	-11.3	0	5	0	48	470.594	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.52	15.65	-57.22	1	5	1	49	471.602	5	↓ MOL2 SDF SMILES Flexibase

41651135

Analogs

28541897
20649743
28182864
20663763

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)	5.18	11.17	-13.7	0	6	0	57	486.593	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.18	14.01	-60.46	1	6	1	58	487.601	5	↓ MOL2 SDF SMILES Flexibase

41651316

Analogs

28541897
28182864
20649743
28182826

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)	5.55	12.08	-13.34	0	6	0	57	500.62	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.55	14.94	-60.19	1	6	1	58	501.628	6	↓ MOL2 SDF SMILES Flexibase

41661967

Analogs

28182864
20649743
23127137

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)	4.77	11.23	-11.87	0	5	0	48	442.54	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	14.07	-57.74	1	5	1	49	443.548	4	↓ MOL2 SDF SMILES Flexibase

41662208

Analogs

28182864
20649743
23127137

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)	5.14	12.15	-11.47	0	5	0	48	456.567	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	15	-57.62	1	5	1	49	457.575	5	↓ MOL2 SDF SMILES Flexibase

41662478

Analogs

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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)	4.80	10.52	-13.86	0	6	0	57	472.566	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	13.37	-60.74	1	6	1	58	473.574	5	↓ MOL2 SDF SMILES Flexibase

41662724

Analogs

20649743
28182864
28182826

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	5.18	11.26	-11.58	0	6	0	57	486.593	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.18	14.12	-50.62	1	6	1	58	487.601	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561894
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 = 561894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561894&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": "561894"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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