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)	5.26	7.54	-31.02	4	3	1	52	349.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	7.11	-4.11	3	3	0	51	348.288	2	↓ MOL2 SDF SMILES Flexibase

70111492

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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)	5.26	7.6	-31.09	4	3	1	52	349.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	7.16	-4.38	3	3	0	51	348.288	2	↓ MOL2 SDF SMILES Flexibase

70111493

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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)	5.26	7.47	-31.03	4	3	1	52	349.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	7.04	-4.09	3	3	0	51	348.288	2	↓ MOL2 SDF SMILES Flexibase

70111494

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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)	5.26	7.26	-31.03	4	3	1	52	349.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	6.83	-4.09	3	3	0	51	348.288	2	↓ MOL2 SDF SMILES Flexibase

70113889

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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)	4.85	9.28	-26.71	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

70113890

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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)	4.85	8.65	-26.71	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

70113891

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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)	4.85	8.98	-26.61	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

70113892

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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)	4.85	8.75	-26.65	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

70114033

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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)	5.29	9.85	-23.67	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

70114034

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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)	5.29	9.55	-23.65	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

70114035

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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)	5.29	9.21	-23.66	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

70114036

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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)	5.29	9.32	-23.66	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

70114101

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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)	5.50	9.78	-29.38	2	2	1	26	289.83	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	9.36	-5.22	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

70114102

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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)	5.50	9.15	-29.29	2	2	1	26	289.83	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	8.72	-5.22	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

70114103

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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)	5.50	9.48	-29.27	2	2	1	26	289.83	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	9.05	-5.19	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

70114104

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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)	5.50	9.24	-29.32	2	2	1	26	289.83	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.50	8.82	-5.22	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

41473267

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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)	4.40	9.57	-38.37	2	4	0	66	298.386	4	↓ MOL2 SDF SMILES Flexibase

41473607

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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)	4.49	8.8	-34.54	2	4	0	66	284.359	4	↓ MOL2 SDF SMILES Flexibase

48969901

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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)	3.12	6.53	-109.49	4	3	2	45	285.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.63	-26.43	3	3	1	43	284.427	3	↓ MOL2 SDF SMILES Flexibase

48970888

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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)	3.69	8.97	-5.79	0	3	0	40	279.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	9.38	-33.17	1	3	1	41	280.395	2	↓ MOL2 SDF SMILES Flexibase

41530842

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41530845

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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)	5.23	8.95	-6.84	1	3	0	49	297.427	3	↓ MOL2 SDF SMILES Flexibase

37251520

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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)	5.26	8.72	-29.28	2	2	1	26	275.803	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	8.3	-5.37	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37251522

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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)	5.26	9.02	-29.44	2	2	1	26	275.803	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	8.6	-5.37	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37251524

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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)	5.26	9.01	-29.45	2	2	1	26	275.803	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	8.59	-5.38	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37251526

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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)	5.26	8.71	-29.32	2	2	1	26	275.803	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	8.29	-5.37	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111342
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 = 111342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111342&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": "111342"        

    });
</script>

ZINC 12

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