ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49543382

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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)	1.93	5.21	-74.03	1	7	-1	100	362.365	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.75	7.87	-66.71	1	7	-1	96	362.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.71	-88.44	2	7	0	101	363.373	4	↓ MOL2 SDF SMILES Flexibase

49543384

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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)	1.93	5	-72.86	1	7	-1	100	362.365	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.75	7.63	-65.67	1	7	-1	96	362.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.42	-93.99	2	7	0	101	363.373	4	↓ MOL2 SDF SMILES Flexibase

49543439

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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)	2.15	4.47	-75.49	1	8	-1	109	392.391	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.97	7.14	-68.21	1	8	-1	106	392.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.33	-94.46	2	8	0	110	393.399	5	↓ MOL2 SDF SMILES Flexibase

49543441

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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)	2.15	4.79	-75.31	1	8	-1	109	392.391	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.97	7.43	-67.65	1	8	-1	106	392.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.29	-87.63	2	8	0	110	393.399	5	↓ MOL2 SDF SMILES Flexibase

49548537

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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	6.46	-67.77	1	6	-1	91	366.784	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.18	9.11	-61.39	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	6.92	-74.91	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase

49548539

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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	6.24	-67.22	1	6	-1	91	366.784	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.18	8.87	-60.72	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	6.71	-78.27	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase

49550455

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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)	2.53	5.99	-70.48	1	6	-1	91	366.784	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	8.62	-63.77	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	6.49	-84.02	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase

49550457

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)	2.53	6.47	-69.75	1	6	-1	91	366.784	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	9.1	-62.74	1	6	-1	87	366.784	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	6.97	-84.07	2	6	0	92	367.792	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 582279
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 = 582279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=582279&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": "582279"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results