ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54931060

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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)	2.26	5.13	-27.9	2	4	0	58	241.294	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.02	-40.41	1	4	-1	60	240.286	1	↓ MOL2 SDF SMILES Flexibase

54931061

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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)	2.26	5.14	-27.9	2	4	0	58	241.294	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.03	-40.41	1	4	-1	60	240.286	1	↓ MOL2 SDF SMILES Flexibase

54931232

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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)	3.13	6.68	-27.04	2	4	0	58	269.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.7	-41.06	1	4	-1	60	268.34	3	↓ MOL2 SDF SMILES Flexibase

54931233

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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)	3.13	6.68	-27.04	2	4	0	58	269.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.7	-41.04	1	4	-1	60	268.34	3	↓ MOL2 SDF SMILES Flexibase

54931337

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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)	1.64	3.88	-29.43	4	5	0	84	242.282	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.74	-40.85	3	5	-1	86	241.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.54	-33.12	4	5	0	87	242.282	1	↓ MOL2 SDF SMILES Flexibase

54931338

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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)	1.64	3.89	-29.43	4	5	0	84	242.282	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.75	-40.87	3	5	-1	86	241.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.55	-33.15	4	5	0	87	242.282	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370725
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 = 370725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370725&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": "370725"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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