ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49519596

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.44	6.86	-34.77	2	4	1	46	276.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.76	-8.26	1	4	0	45	275.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	7.29	-81.71	3	4	2	48	277.412	5	↓ MOL2 SDF SMILES Flexibase

49519597

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)	1.44	6.85	-35.3	2	4	1	46	276.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.76	-8.21	1	4	0	45	275.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	7.29	-80.93	3	4	2	48	277.412	5	↓ MOL2 SDF SMILES Flexibase

37822174

Analogs

49037119
36771606
36771605
20559177

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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)	1.18	6.07	-37.01	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.83	-9.59	1	4	0	45	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.54	-98.6	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37822175

Analogs

49037119
36771606
36771605
20559177

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.18	5.75	-39.93	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.57	-8.46	1	4	0	45	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	6.22	-99.23	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37824969

Analogs

49037119
49037121
36771606
36771605
20223681

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	0.54	6.99	-111.17	3	5	2	54	292.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	5.77	-57.95	2	5	1	50	291.419	6	↓ MOL2 SDF SMILES Flexibase

37824970

Analogs

49037119
49037121
36771606
36771605
20223681

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.54	6.68	-107.01	3	5	2	54	292.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	5.66	-56.86	2	5	1	50	291.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 338595
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 = 338595 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=338595&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": "338595"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results