ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44824904

Analogs

48919995
48919996
49751922
37539931
37539932

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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)	1.53	7.03	-44	2	4	1	57	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.99	-38.46	1	4	0	64	257.337	4	↓ MOL2 SDF SMILES Flexibase

44824905

Analogs

48919995
48919996
49751922
37539931
37539932

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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)	1.53	6.98	-44.41	2	4	1	57	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.96	-38.42	1	4	0	64	257.337	4	↓ MOL2 SDF SMILES Flexibase

52945790

Analogs

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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)	2.09	5.44	-46.81	3	3	1	46	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4	-7.64	2	3	0	41	232.327	4	↓ MOL2 SDF SMILES Flexibase

52945791

Analogs

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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)	2.09	5.44	-46.74	3	3	1	46	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.01	-7.28	2	3	0	41	232.327	4	↓ MOL2 SDF SMILES Flexibase

52945798

Analogs

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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)	2.34	7.15	-45.83	2	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.69	-7.7	1	3	0	32	246.354	4	↓ MOL2 SDF SMILES Flexibase

52945799

Analogs

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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)	2.34	7.09	-45.53	2	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.63	-7.03	1	3	0	32	246.354	4	↓ MOL2 SDF SMILES Flexibase

52945800

Analogs

44805353

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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)	2.71	8.22	-34.69	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.75	-5.78	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

52945801

Analogs

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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)	2.71	7.71	-46.09	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.27	-6.6	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

52945802

Analogs

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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)	3.22	8.97	-34.86	2	3	1	37	275.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.51	-5.44	1	3	0	32	274.408	6	↓ MOL2 SDF SMILES Flexibase

52945803

Analogs

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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)	3.22	8.44	-46.24	2	3	1	37	275.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7	-6.25	1	3	0	32	274.408	6	↓ MOL2 SDF SMILES Flexibase

52945804

Analogs

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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	4.35	-55.85	4	5	1	80	290.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.21	-13.91	3	5	0	75	289.379	6	↓ MOL2 SDF SMILES Flexibase

52945805

Analogs

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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	4.18	-52.34	4	5	1	80	290.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.7	-14.31	3	5	0	75	289.379	6	↓ MOL2 SDF SMILES Flexibase

52946087

Analogs

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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)	1.80	4.82	-42.86	3	4	1	55	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.36	-6.57	2	4	0	50	262.353	5	↓ MOL2 SDF SMILES Flexibase

52946088

Analogs

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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)	1.80	4.39	-46.36	3	4	1	55	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.93	-8	2	4	0	50	262.353	5	↓ MOL2 SDF SMILES Flexibase

52946098

Analogs

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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)	1.42	3.72	-48.65	3	4	1	57	263.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.26	-12.15	2	4	0	53	262.353	4	↓ MOL2 SDF SMILES Flexibase

49296063

Analogs

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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)	3.19	8.58	-38.64	2	3	1	34	295.834	5	↓ MOL2 SDF SMILES Flexibase

49296066

Analogs

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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)	3.19	8.46	-38.87	2	3	1	34	295.834	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9368
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 = 9368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9368&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": "9368"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results