ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36872187

Analogs

44651843

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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)	-0.92	2.78	-32.8	4	5	1	74	246.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	2.42	-11.46	3	5	0	73	245.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	2.37	-8.48	3	5	0	73	245.282	2	↓ MOL2 SDF SMILES Flexibase

36872189

Analogs

44651843

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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)	-0.92	2.75	-33.94	4	5	1	74	246.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	2.15	-13.48	3	5	0	73	245.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	2.13	-8.21	3	5	0	73	245.282	2	↓ MOL2 SDF SMILES Flexibase

36872418

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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)	-0.42	3.55	-54.47	4	5	1	75	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	3.27	-11.76	3	5	0	73	259.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.42	3.91	-120.52	5	5	2	76	261.325	3	↓ MOL2 SDF SMILES Flexibase

36872419

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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)	-0.42	3.27	-47.68	4	5	1	75	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	2.97	-11.57	3	5	0	73	259.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.42	3.9	-119.77	5	5	2	76	261.325	3	↓ MOL2 SDF SMILES Flexibase

36873820

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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)	0.14	4.3	-55.83	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.99	-11.25	3	5	0	73	273.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	4.68	-123.38	5	5	2	76	275.352	4	↓ MOL2 SDF SMILES Flexibase

36873822

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)	0.14	4.02	-48.97	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.77	-10.85	3	5	0	73	273.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	4.66	-122.69	5	5	2	76	275.352	4	↓ MOL2 SDF SMILES Flexibase

36874296

Analogs

8656013
1516447

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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)	0.47	3.9	-104.34	5	5	2	76	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.47	-51.2	4	5	1	75	260.317	4	↓ MOL2 SDF SMILES Flexibase

36876707

Analogs

8656013

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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)	1.24	5.46	-92.17	5	5	2	76	289.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.05	-50.67	4	5	1	75	288.371	6	↓ MOL2 SDF SMILES Flexibase

36876816

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)	0.36	4.8	-56.04	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	4.49	-11.23	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	5.13	-124.65	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

36876817

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)	0.36	4.52	-48.96	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	4.29	-10.76	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	5.15	-123.67	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

36877234

Analogs

44651843
51412049

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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)	0.77	3.85	-47.45	3	5	1	64	246.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	2.42	-11.48	2	5	0	59	245.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	2.39	-8.36	2	5	0	59	245.282	3	↓ MOL2 SDF SMILES Flexibase

36877508

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)	0.33	4.51	-55.54	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	4.24	-11.5	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	5.11	-122.16	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

36877510

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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)	0.33	5.23	-55.86	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	4.98	-10.91	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	4.99	-122.99	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

36877512

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)	0.33	4.15	-49.17	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	3.88	-11.31	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	5	-123.12	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

36877514

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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)	0.33	5.04	-48.73	4	5	1	75	288.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	4.74	-10.69	3	5	0	73	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	5.12	-122.48	5	5	2	76	289.379	4	↓ MOL2 SDF SMILES Flexibase

65724526

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)	2.25	6.52	-16.53	2	6	0	79	361.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	7.01	-35.49	3	6	1	81	362.475	8	↓ MOL2 SDF SMILES Flexibase

70204025

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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)	0.74	4.68	-97.32	5	5	2	76	275.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.26	-51.48	4	5	1	75	274.344	5	↓ MOL2 SDF SMILES Flexibase

70318330

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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)	0.87	4.62	-109.67	5	5	2	76	275.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	4.2	-54.94	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase

70318331

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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)	0.87	4.62	-109.13	5	5	2	76	275.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	4.2	-51.15	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase

67944776

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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)	1.89	7.25	-16.21	1	6	0	65	361.467	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.74	-37.36	2	6	1	67	362.475	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34939
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 = 34939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34939&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": "34939"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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