ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52922940

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)	1.11	7.3	-9.22	2	4	0	59	281.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	7.03	-31.71	3	4	1	60	282.367	5	↓ MOL2 SDF SMILES Flexibase

69460942

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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)	3.47	10.85	-10.12	0	3	0	33	348.368	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.92	-36.99	1	3	1	34	349.376	6	↓ MOL2 SDF SMILES Flexibase

69460944

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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)	3.47	10.75	-11.24	0	3	0	33	348.368	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.75	-34.53	1	3	1	34	349.376	6	↓ MOL2 SDF SMILES Flexibase

69563054

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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)	3.21	9.76	-13.74	0	4	0	42	346.377	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.85	-40.55	1	4	1	44	347.385	7	↓ MOL2 SDF SMILES Flexibase

69563057

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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)	3.21	9.58	-14.13	0	4	0	42	346.377	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.58	-45.38	1	4	1	44	347.385	7	↓ MOL2 SDF SMILES Flexibase

65530086

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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)	2.00	6.08	-12.2	1	4	0	53	282.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.74	-36	2	4	1	55	283.351	5	↓ MOL2 SDF SMILES Flexibase

37829475

Analogs

36777732
36777733

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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)	2.44	9.82	-9.82	0	3	0	33	300.789	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	9.68	-45.27	1	3	1	34	301.797	5	↓ MOL2 SDF SMILES Flexibase

37829476

Analogs

36777732
36777733

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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)	2.44	9.93	-10.85	0	3	0	33	300.789	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	9.72	-42.33	1	3	1	34	301.797	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36071
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 = 36071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36071&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": "36071"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results