ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36870979

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)	2.36	4.86	-27.78	4	3	1	56	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.19	-4.52	3	3	0	55	231.343	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.58	-46	4	3	1	56	232.351	2	↓ MOL2 SDF SMILES Flexibase

36872352

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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)	1.04	5.42	-28.17	4	3	1	56	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.03	-4.59	3	3	0	55	245.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.33	-49.54	4	3	1	56	246.378	2	↓ MOL2 SDF SMILES Flexibase

36872353

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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)	1.04	5.33	-26.83	4	3	1	56	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.75	-4.45	3	3	0	55	245.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.07	-42.67	4	3	1	56	246.378	2	↓ MOL2 SDF SMILES Flexibase

36873945

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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)	2.11	7.32	-118.5	5	3	2	58	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.66	-5.91	3	3	0	55	273.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.93	-49.95	4	3	1	56	274.432	4	↓ MOL2 SDF SMILES Flexibase

36873946

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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)	2.11	7.3	-118.23	5	3	2	58	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.71	-4.09	3	3	0	55	273.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.65	-42.88	4	3	1	56	274.432	4	↓ MOL2 SDF SMILES Flexibase

36877173

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)	1.79	7	-116.11	5	3	2	58	275.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.51	-48.45	4	3	1	56	274.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.72	-29.13	4	3	1	56	274.432	3	↓ MOL2 SDF SMILES Flexibase

36877174

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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)	1.79	7.11	-114.85	5	3	2	58	275.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.14	-42.03	4	3	1	56	274.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.79	-28.03	4	3	1	56	274.432	3	↓ MOL2 SDF SMILES Flexibase

36877331

Analogs

44651797
5092432

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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)	2.74	5.78	-28.48	3	3	1	42	246.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.02	-4.08	2	3	0	41	245.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.45	-40.43	3	3	1	45	246.378	3	↓ MOL2 SDF SMILES Flexibase

69236626

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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)	3.86	8.75	-40.43	3	3	1	45	288.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.4	-3.7	2	3	0	41	287.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.26	-29.48	3	3	1	42	288.459	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118400
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 = 118400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118400&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": "118400"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results