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

36753952

Analogs

185899

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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)	0.88	2.03	-43.85	3	4	1	49	241.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.27	-108.29	4	4	2	51	242.363	2	↓ MOL2 SDF SMILES Flexibase

36753953

Analogs

185899

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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)	0.88	1.98	-43.61	3	4	1	49	241.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.26	-107.56	4	4	2	51	242.363	2	↓ MOL2 SDF SMILES Flexibase

70188506

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)	1.65	5.65	-96.02	4	4	2	51	270.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.35	-44.75	3	4	1	49	269.409	4	↓ MOL2 SDF SMILES Flexibase

70188507

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)	1.65	5.66	-95	4	4	2	51	270.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.63	-44.47	3	4	1	49	269.409	4	↓ MOL2 SDF SMILES Flexibase

70189953

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)	2.63	7.5	-91.85	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.2	-40.15	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase

70189954

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)	2.63	7.57	-91.24	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.29	-40.06	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase

70193466

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)	2.57	5.99	-42.31	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.56	-106.19	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

70193467

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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)	2.57	5.13	-43.36	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.32	-105.94	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110057
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 = 110057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110057&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": "110057"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results