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ZINC 12

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ZINC Item

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57279163

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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)	0.51	3.73	-17.76	5	10	0	143	315.341	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	4.21	-37.32	6	10	1	144	316.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	3.78	-34.37	6	10	1	144	316.349	4	↓ MOL2 SDF SMILES Flexibase

57279165

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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)	0.51	4.39	-18.49	4	10	0	129	315.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	3.98	-31.55	5	10	1	130	316.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	4.86	-37.72	5	10	1	130	316.349	3	↓ MOL2 SDF SMILES Flexibase

57279167

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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)	1.68	7.27	-14.28	3	8	0	99	286.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.84	-29.62	4	8	1	101	287.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.75	-30.99	4	8	1	101	287.351	3	↓ MOL2 SDF SMILES Flexibase

57279175

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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)	1.90	7.45	-13.47	3	8	0	99	300.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.92	-30.14	4	8	1	101	301.378	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	7.84	-25.89	4	8	1	101	301.378	3	↓ MOL2 SDF SMILES Flexibase

57279189

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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)	2.26	8.03	-12.98	3	8	0	99	314.397	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.5	-29.77	4	8	1	101	315.405	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.53	-25.55	4	8	1	101	315.405	3	↓ MOL2 SDF SMILES Flexibase

57279192

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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)	1.46	6.76	-14.13	3	8	0	99	272.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	7.24	-31.2	4	8	1	101	273.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	6.82	-27.92	4	8	1	101	273.324	3	↓ MOL2 SDF SMILES Flexibase

57279193

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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)	1.82	7.31	-13.55	3	8	0	99	286.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.78	-30.59	4	8	1	101	287.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.17	-26.39	4	8	1	101	287.351	3	↓ MOL2 SDF SMILES Flexibase

57279195

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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)	0.36	3.01	-19.01	5	10	0	143	315.341	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.49	-35.33	6	10	1	144	316.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.37	-33.32	6	10	1	144	316.349	3	↓ MOL2 SDF SMILES Flexibase

57279833

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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)	1.65	5.57	-12.18	2	7	0	84	257.301	2	↓ MOL2 SDF SMILES Flexibase

49546274

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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)	1.11	5.06	-12.98	2	8	0	94	259.273	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 170767
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 = 170767 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=170767&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": "170767"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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