ZINC 12

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62798272

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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)	0.43	3.43	-49.76	3	5	1	76	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.11	-8.21	2	5	0	74	273.336	4	↓ MOL2 SDF SMILES Flexibase

62798273

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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)	0.43	3.42	-51.47	3	5	1	76	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.11	-9.13	2	5	0	74	273.336	4	↓ MOL2 SDF SMILES Flexibase

62798338

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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)	0.45	3.75	-49.56	3	5	1	76	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.43	-8.04	2	5	0	74	273.336	5	↓ MOL2 SDF SMILES Flexibase

62798339

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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)	0.45	3.74	-51.28	3	5	1	76	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.43	-8.97	2	5	0	74	273.336	5	↓ MOL2 SDF SMILES Flexibase

62798428

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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)	-0.63	2.36	-50.24	3	5	1	76	246.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	2.04	-8.62	2	5	0	74	245.282	3	↓ MOL2 SDF SMILES Flexibase

62798429

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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)	-0.63	2.35	-51.88	3	5	1	76	246.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	2.04	-9.57	2	5	0	74	245.282	3	↓ MOL2 SDF SMILES Flexibase

62798446

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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)	-0.05	2.98	-49.81	3	5	1	76	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	2.66	-8.36	2	5	0	74	259.309	4	↓ MOL2 SDF SMILES Flexibase

62798447

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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)	-0.05	2.97	-51.62	3	5	1	76	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	2.66	-9.31	2	5	0	74	259.309	4	↓ MOL2 SDF SMILES Flexibase

62798910

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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)	2.68	5.08	-44.64	2	5	1	65	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.83	-8.01	1	5	0	60	287.363	5	↓ MOL2 SDF SMILES Flexibase

62798911

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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)	2.68	5.22	-45.6	2	5	1	65	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.74	-8.72	1	5	0	60	287.363	5	↓ MOL2 SDF SMILES Flexibase

62798966

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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)	2.70	5.4	-44.42	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.15	-7.8	1	5	0	60	287.363	6	↓ MOL2 SDF SMILES Flexibase

62798967

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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)	2.70	5.54	-45.44	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.06	-8.55	1	5	0	60	287.363	6	↓ MOL2 SDF SMILES Flexibase

62799048

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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)	1.63	4.01	-45.11	2	5	1	65	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.76	-8.42	1	5	0	60	259.309	4	↓ MOL2 SDF SMILES Flexibase

62799049

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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)	1.63	4.16	-46.05	2	5	1	65	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.67	-9.14	1	5	0	60	259.309	4	↓ MOL2 SDF SMILES Flexibase

62799066

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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)	2.20	4.63	-44.79	2	5	1	65	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.38	-8.17	1	5	0	60	273.336	5	↓ MOL2 SDF SMILES Flexibase

62799067

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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)	2.20	4.77	-45.77	2	5	1	65	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	3.29	-8.86	1	5	0	60	273.336	5	↓ MOL2 SDF SMILES Flexibase

62799530

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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)	2.00	4.84	-43.49	2	5	1	65	274.344	5	↓ MOL2 SDF SMILES Flexibase

62799531

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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)	2.00	5.01	-44.7	2	5	1	65	274.344	5	↓ MOL2 SDF SMILES Flexibase

62799548

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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)	2.58	5.46	-43.34	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase

62799549

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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)	2.58	5.62	-44.3	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase

62799902

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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)	2.51	5.6	-44.18	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase

62799903

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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)	2.51	5.78	-45.56	2	5	1	65	288.371	6	↓ MOL2 SDF SMILES Flexibase

62800436

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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)	1.07	1.73	-10.8	1	5	0	68	246.266	3	↓ MOL2 SDF SMILES Flexibase

62800437

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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)	1.07	1.74	-10.71	1	5	0	68	246.266	3	↓ MOL2 SDF SMILES Flexibase

62800454

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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	2.35	-10.57	1	5	0	68	260.293	4	↓ MOL2 SDF SMILES Flexibase

62800455

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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	2.36	-10.41	1	5	0	68	260.293	4	↓ MOL2 SDF SMILES Flexibase

62800612

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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)	2.13	2.8	-10.43	1	5	0	68	274.32	4	↓ MOL2 SDF SMILES Flexibase

62800613

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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)	2.13	2.81	-10.3	1	5	0	68	274.32	4	↓ MOL2 SDF SMILES Flexibase

62800676

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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)	2.15	3.12	-10.29	1	5	0	68	274.32	5	↓ MOL2 SDF SMILES Flexibase

62800677

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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)	2.15	3.13	-10.12	1	5	0	68	274.32	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 273317
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 = 273317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=273317&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": "273317"        

    });
</script>

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