ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54827322

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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)	2.19	6.63	-39.71	2	3	1	40	234.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.14	-7.14	1	3	0	39	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.4	-114.56	3	3	2	45	235.375	2	↓ MOL2 SDF SMILES Flexibase

54827323

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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)	2.19	7.05	-35.88	2	3	1	40	234.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.55	-5.91	1	3	0	39	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.66	-108.92	3	3	2	45	235.375	2	↓ MOL2 SDF SMILES Flexibase

54827325

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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)	2.19	6.74	-33.75	2	3	1	40	234.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.25	-4.29	1	3	0	39	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.25	-107.93	3	3	2	45	235.375	2	↓ MOL2 SDF SMILES Flexibase

54827326

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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)	2.19	6.74	-38.05	2	3	1	40	234.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.24	-5.63	1	3	0	39	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.95	-45.02	2	3	1	44	234.367	2	↓ MOL2 SDF SMILES Flexibase

70327230

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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	3.95	-38.46	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.03	-1.87	1	3	0	24	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.43	-105.89	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

70327232

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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	4.09	-35.97	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.17	-1.97	1	3	0	24	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.58	-102.35	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

70327234

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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	4.08	-36.03	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.32	-2.05	1	3	0	24	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.57	-102.36	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

70327236

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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	3.94	-38.32	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.18	-1.96	1	3	0	24	238.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.43	-106.64	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

37322286

Analogs

44687202
44687204
44687206
44687208

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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)	2.01	5.72	-32.28	2	3	1	26	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.23	-34.6	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.72	-103.26	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

37322287

Analogs

44687202
44687204
44687206
44687208

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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)	2.01	5.67	-30.67	2	3	1	26	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	3.69	-33.27	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.17	-99.99	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

37322288

Analogs

44687202
44687204
44687206
44687208

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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)	2.01	5.72	-31.63	2	3	1	26	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.08	-33.63	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.56	-100.81	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

37322289

Analogs

44687202
44687204
44687206
44687208

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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)	2.01	5.88	-31.66	2	3	1	26	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.2	-34.79	2	3	1	29	239.383	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.68	-102.82	3	3	2	30	240.391	3	↓ MOL2 SDF SMILES Flexibase

49567870

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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)	1.39	1.85	-34.2	3	3	1	40	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.53	-31.42	3	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

49567871

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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)	1.39	1.74	-33.32	3	3	1	40	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.38	-31.66	3	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

49567873

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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)	1.39	1.35	-33.04	3	3	1	40	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.31	-30.66	3	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

49567874

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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)	1.39	1.88	-34.02	3	3	1	40	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.37	-32.09	3	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156238
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 = 156238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156238&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": "156238"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results