ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71589436

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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)	1.35	7.27	-51.63	2	5	0	78	272.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	6.8	-50.88	1	5	-1	76	271.296	2	↓ MOL2 SDF SMILES Flexibase

37083665

Analogs

32803838
32765342
12370231

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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)	4.08	10.33	-30.75	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	10	-62.02	0	4	-1	56	283.351	3	↓ MOL2 SDF SMILES Flexibase

37083666

Analogs

32803838
32765342
12370231

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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)	4.08	10.37	-30.75	1	4	0	58	284.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	9.99	-62.09	0	4	-1	56	283.351	3	↓ MOL2 SDF SMILES Flexibase

62955400

Analogs

40863872

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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)	3.97	7.96	-23.71	2	3	1	38	285.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	7.53	-6.75	1	3	0	36	284.403	3	↓ MOL2 SDF SMILES Flexibase

62957529

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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)	3.81	8.03	-42.36	3	3	1	44	284.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.63	-5.19	2	3	0	42	283.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.06	-22.02	3	3	1	43	284.427	3	↓ MOL2 SDF SMILES Flexibase

48966094

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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)	1.83	3.24	-25.12	3	4	1	58	259.329	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	2.81	-8.21	2	4	0	57	258.321	2	↓ MOL2 SDF SMILES Flexibase

48966097

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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)	1.83	3.25	-25.09	3	4	1	58	259.329	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	2.82	-8.22	2	4	0	57	258.321	2	↓ MOL2 SDF SMILES Flexibase

48966873

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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)	2.06	6.37	-30.9	2	5	0	78	272.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.94	-60.17	1	5	-1	76	271.296	2	↓ MOL2 SDF SMILES Flexibase

48966876

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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)	2.06	6.38	-30.88	2	5	0	78	272.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.96	-60.19	1	5	-1	76	271.296	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66527
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 = 66527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66527&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": "66527"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results