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

36132178

Analogs

42393417
42393421

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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)	0.69	2.72	-10.72	2	7	0	88	275.312	2	↓ MOL2 SDF SMILES Flexibase

36132179

Analogs

42393417
42393421

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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)	0.69	3.15	-20.11	2	7	0	88	275.312	2	↓ MOL2 SDF SMILES Flexibase

62933327

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)	1.86	6.5	-47.34	0	9	-1	128	291.243	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.77	-51.53	1	9	0	129	292.251	3	↓ MOL2 SDF SMILES Flexibase

62933328

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)	1.86	6.54	-54.71	0	9	-1	128	291.243	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.8	-64.83	1	9	0	129	292.251	3	↓ MOL2 SDF SMILES Flexibase

62965685

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)	1.54	3.81	-42.86	3	6	1	73	248.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	1.42	-10.13	2	6	0	71	247.302	2	↓ MOL2 SDF SMILES Flexibase

62965686

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)	1.54	3.82	-43.92	3	6	1	73	248.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	1.43	-9.3	2	6	0	71	247.302	2	↓ MOL2 SDF SMILES Flexibase

62975887

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)	2.29	4.87	-40.55	3	6	1	73	276.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	2.84	-9.36	2	6	0	71	275.356	4	↓ MOL2 SDF SMILES Flexibase

62975888

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)	2.29	4.87	-41.81	3	6	1	73	276.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	2.72	-9.02	2	6	0	71	275.356	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64394
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 = 64394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64394&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": "64394"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results