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ZINC 12

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ZINC Item

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49575332

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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)	2.27	9.52	-53	1	4	0	35	254.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.3	-45.24	0	4	-1	34	253.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	9.62	-47.64	2	4	1	38	255.411	5	↓ MOL2 SDF SMILES Flexibase

49575335

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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)	1.20	8.14	-53.58	1	4	0	35	226.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.92	-45.76	0	4	-1	34	225.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	8.02	-47.59	2	4	1	38	227.357	3	↓ MOL2 SDF SMILES Flexibase

49575336

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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)	1.77	8.74	-53.35	1	4	0	35	240.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.52	-45.6	0	4	-1	34	239.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	8.85	-47.67	2	4	1	38	241.384	4	↓ MOL2 SDF SMILES Flexibase

49575337

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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)	2.25	9.16	-53.08	1	4	0	35	254.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.94	-45.85	0	4	-1	34	253.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.04	-46.09	2	4	1	38	255.411	4	↓ MOL2 SDF SMILES Flexibase

49575338

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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	8.32	-50.51	1	4	0	35	212.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	6.11	-43.91	0	4	-1	34	211.314	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	8.23	-49.08	2	4	1	38	213.33	3	↓ MOL2 SDF SMILES Flexibase

49575340

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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)	0.56	9.62	-66.85	1	6	0	75	270.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	7.41	-47.03	0	6	-1	74	269.35	6	↓ MOL2 SDF SMILES Flexibase

49575341

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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)	1.22	10.05	-68.25	1	6	0	75	298.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	7.84	-46.72	0	6	-1	74	297.404	7	↓ MOL2 SDF SMILES Flexibase

49575343

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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)	0.65	9.45	-68.45	1	6	0	75	284.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	7.23	-47.14	0	6	-1	74	283.377	6	↓ MOL2 SDF SMILES Flexibase

49575344

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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)	1.72	10.83	-68.12	1	6	0	75	312.439	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	8.62	-46.24	0	6	-1	74	311.431	8	↓ MOL2 SDF SMILES Flexibase

49575345

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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)	1.71	10.47	-68.04	1	6	0	75	312.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	8.26	-46.62	0	6	-1	74	311.431	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 591348
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 = 591348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=591348&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": "591348"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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