ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37092904

Analogs

35766536
35766537

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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)	2.42	7.02	-106.5	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.78	-31.94	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

37092905

Analogs

39018731
39018732
32445492

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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)	2.42	7.03	-106.59	3	2	2	21	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.18	-29.79	2	2	1	16	197.346	3	↓ MOL2 SDF SMILES Flexibase

54827708

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)	2.07	6.91	-31.21	2	3	1	40	222.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.91	-5.54	1	3	0	39	221.348	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.57	-110.63	3	3	2	45	223.364	3	↓ MOL2 SDF SMILES Flexibase

54827711

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)	2.07	6.84	-31.28	2	3	1	40	222.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.25	-5.47	1	3	0	39	221.348	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.57	-111.01	3	3	2	45	223.364	3	↓ MOL2 SDF SMILES Flexibase

66147114

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)	2.51	6.17	-115.81	4	2	2	33	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.97	-35.77	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.08	-29.83	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase

66147116

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)	2.51	5.87	-115.88	4	2	2	33	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.71	-35.79	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.79	-30.35	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase

66147117

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)	2.51	5.88	-116.35	4	2	2	33	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.76	-33.5	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.67	-32.5	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase

66147119

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)	2.51	6.18	-116.29	4	2	2	33	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.96	-31.65	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.05	-33.51	3	2	1	29	197.346	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144728
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 = 144728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144728&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": "144728"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results