ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54770337

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)	1.00	4.56	-17.58	1	5	0	55	245.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	5.92	-57.61	2	5	1	60	246.319	4	↓ MOL2 SDF SMILES Flexibase

54770708

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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)	1.56	4.94	-16.64	1	5	0	55	259.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.23	-51.6	2	5	1	60	260.346	4	↓ MOL2 SDF SMILES Flexibase

54770709

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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)	1.56	5.04	-17.29	1	5	0	55	259.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.22	-51.68	2	5	1	60	260.346	4	↓ MOL2 SDF SMILES Flexibase

37235886

Analogs

37797112

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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)	1.78	5.72	-14.84	1	5	0	55	273.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.92	-53.91	2	5	1	60	274.373	4	↓ MOL2 SDF SMILES Flexibase

37235888

Analogs

37797112

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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)	1.78	5.71	-15.41	1	5	0	55	273.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.92	-53.77	2	5	1	60	274.373	4	↓ MOL2 SDF SMILES Flexibase

37281418

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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)	2.34	6.24	-15.01	1	5	0	55	287.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7	-47.21	2	5	1	60	288.4	4	↓ MOL2 SDF SMILES Flexibase

37281419

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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)	2.34	6.2	-16.61	1	5	0	55	287.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.24	-47.82	2	5	1	60	288.4	4	↓ MOL2 SDF SMILES Flexibase

37281420

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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)	2.34	6.1	-16.85	1	5	0	55	287.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.22	-47.9	2	5	1	60	288.4	4	↓ MOL2 SDF SMILES Flexibase

37281422

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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)	2.34	6.16	-14.13	1	5	0	55	287.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.01	-47.46	2	5	1	60	288.4	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 153615
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 = 153615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=153615&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": "153615"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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