ZINC 12

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)	0.15	5.65	-53.62	1	5	0	71	210.233	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	3.1	-45.3	0	5	-1	69	209.225	3	↓ MOL2 SDF SMILES Flexibase

62935008

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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)	0.15	5.59	-53.98	1	5	0	71	210.233	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	3.05	-45.65	0	5	-1	69	209.225	3	↓ MOL2 SDF SMILES Flexibase

62936238

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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)	0.59	6.68	-51.05	1	5	0	71	238.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.2	-44.84	0	5	-1	69	237.279	3	↓ MOL2 SDF SMILES Flexibase

62936239

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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)	0.59	6.7	-51.56	1	5	0	71	238.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.23	-45.36	0	5	-1	69	237.279	3	↓ MOL2 SDF SMILES Flexibase

62936648

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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)	0.48	6.11	-50.81	1	5	0	71	224.26	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	3.57	-48.81	0	5	-1	69	223.252	4	↓ MOL2 SDF SMILES Flexibase

62936649

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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)	0.48	6.11	-54.41	1	5	0	71	224.26	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	3.65	-48.64	0	5	-1	69	223.252	4	↓ MOL2 SDF SMILES Flexibase

62937253

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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)	0.92	7.2	-49.34	1	5	0	71	252.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.68	-49.4	0	5	-1	69	251.306	4	↓ MOL2 SDF SMILES Flexibase

62937254

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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)	0.92	7.24	-50.49	1	5	0	71	252.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.82	-47.48	0	5	-1	69	251.306	4	↓ MOL2 SDF SMILES Flexibase

62937555

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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)	1.04	6.88	-50.73	1	5	0	71	238.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.33	-49.15	0	5	-1	69	237.279	5	↓ MOL2 SDF SMILES Flexibase

62937556

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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)	1.04	6.83	-52.8	1	5	0	71	238.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.28	-44.99	0	5	-1	69	237.279	5	↓ MOL2 SDF SMILES Flexibase

62938033

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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)	1.48	7.97	-49.35	1	5	0	71	266.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.45	-49.79	0	5	-1	69	265.333	5	↓ MOL2 SDF SMILES Flexibase

62938034

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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)	1.48	7.91	-50.38	1	5	0	71	266.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.39	-44.6	0	5	-1	69	265.333	5	↓ MOL2 SDF SMILES Flexibase

54991359

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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)	1.02	5.29	-46.46	2	5	1	60	306.308	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	3.24	-12.39	1	5	0	58	305.3	5	↓ MOL2 SDF SMILES Flexibase

54991360

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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)	1.02	5.27	-46.06	2	5	1	60	306.308	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	3.38	-12.8	1	5	0	58	305.3	5	↓ MOL2 SDF SMILES Flexibase

49238629

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37819121
37819122
37819164
37819165

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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)	0.09	3.98	-44.25	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

49238631

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37819121
37819122
37819164
37819165

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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)	0.09	3.46	-41.47	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

67561743

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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)	-0.32	2.97	-62.98	3	6	1	77	295.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	2.69	-10.69	2	6	0	76	294.399	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227419
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 = 227419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227419&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": "227419"        

    });
</script>

ZINC 12

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