ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69894763

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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)	1.57	-0.83	-7.74	1	6	0	62	328.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.42	-41.43	2	6	1	63	329.49	7	↓ MOL2 SDF SMILES Flexibase

69894765

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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)	1.57	-0.93	-6.83	1	6	0	62	328.482	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.39	-40.25	2	6	1	63	329.49	7	↓ MOL2 SDF SMILES Flexibase

69950517

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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)	0.24	-2.78	-8.21	1	6	0	62	286.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	-0.5	-40.4	2	6	1	63	287.409	6	↓ MOL2 SDF SMILES Flexibase

69950518

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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)	0.24	-2.86	-7.47	1	6	0	62	286.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	-0.56	-39.33	2	6	1	63	287.409	6	↓ MOL2 SDF SMILES Flexibase

69973182

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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)	0.50	-1.23	-7.62	0	6	0	51	286.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.1	-37.54	1	6	1	52	287.409	7	↓ MOL2 SDF SMILES Flexibase

69976731

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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)	0.83	-0.25	-7.69	0	6	0	51	300.428	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	1.91	-36.18	1	6	1	52	301.436	7	↓ MOL2 SDF SMILES Flexibase

49067182

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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)	-0.73	-4.68	-13.86	2	8	0	102	307.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.73	-4.19	-44.38	1	8	-1	99	306.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.73	-2.46	-53.16	3	8	1	103	308.409	5	↓ MOL2 SDF SMILES Flexibase

49332313

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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)	-0.11	-2.04	-14.25	0	7	0	76	306.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	0.18	-51.98	1	7	1	77	307.421	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27394
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 = 27394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27394&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": "27394"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results