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

37826359

Analogs

48978597
48978599

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)	1.90	4.5	-50.84	3	4	1	57	267.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.09	-6.5	2	4	0	56	266.385	4	↓ MOL2 SDF SMILES Flexibase

37826360

Analogs

48978597
48978599

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)	1.90	3.48	-48.06	3	4	1	57	267.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.52	-7.96	2	4	0	56	266.385	4	↓ MOL2 SDF SMILES Flexibase

37826447

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)	0.69	4.24	-53.31	3	4	1	57	267.393	4	↓ MOL2 SDF SMILES Flexibase

37826448

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)	0.69	4.3	-43.51	3	4	1	57	267.393	4	↓ MOL2 SDF SMILES Flexibase

37836110

Analogs

36320500
36320503
36320502
36320501
36320484

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)	1.92	7.3	-53.2	0	5	-1	70	294.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.33	-10.12	1	5	0	67	295.379	5	↓ MOL2 SDF SMILES Flexibase

37836111

Analogs

36320500
36320503
36320502
36320501
36320484

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)	1.92	7.56	-50.85	0	5	-1	70	294.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.43	-10.55	1	5	0	67	295.379	5	↓ MOL2 SDF SMILES Flexibase

37836112

Analogs

36320500
36320503
36320502
36320501
36320484

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)	1.92	8.04	-62.12	0	5	-1	70	294.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.07	-12.14	1	5	0	67	295.379	5	↓ MOL2 SDF SMILES Flexibase

37836113

Analogs

36320500
36320503
36320502
36320501
36320484

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)	1.92	7.71	-60.9	0	5	-1	70	294.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.88	-12	1	5	0	67	295.379	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580115
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 = 580115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580115&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": "580115"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results