ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49543108

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)	1.88	5.27	-69.76	1	7	-1	100	362.365	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.69	7.92	-62.2	1	7	-1	96	362.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.73	-84.44	2	7	0	101	363.373	4	↓ MOL2 SDF SMILES Flexibase

49543110

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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)	1.88	5.06	-68.44	1	7	-1	100	362.365	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.69	7.68	-60.91	1	7	-1	96	362.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.51	-90.58	2	7	0	101	363.373	4	↓ MOL2 SDF SMILES Flexibase

49543285

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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)	2.10	4.51	-70.51	1	8	-1	109	392.391	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	7.16	-62.92	1	8	-1	106	392.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	4.97	-91.81	2	8	0	110	393.399	5	↓ MOL2 SDF SMILES Flexibase

49543287

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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)	2.10	4.84	-71.08	1	8	-1	109	392.391	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	7.48	-63.26	1	8	-1	106	392.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	5.3	-84.55	2	8	0	110	393.399	5	↓ MOL2 SDF SMILES Flexibase

49548683

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)	2.29	8.66	-59.48	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.49	-80.81	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.13	-73.15	2	6	0	88	367.792	3	↓ MOL2 SDF SMILES Flexibase

49548685

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)	2.29	9.15	-58.22	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.98	-81.46	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.61	-73.64	2	6	0	88	367.792	3	↓ MOL2 SDF SMILES Flexibase

49549932

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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)	2.13	9.16	-56.9	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.96	-79.96	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	9.61	-72.63	2	6	0	88	367.792	3	↓ MOL2 SDF SMILES Flexibase

49549934

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)	2.13	8.91	-56	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.74	-84.18	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	9.37	-76.71	2	6	0	88	367.792	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 582205
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 = 582205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=582205&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": "582205"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results