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

21548817

Analogs

31946852
7591209

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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)	0.97	2.88	-42.69	4	6	1	80	337.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	0.6	-14.81	3	6	0	79	336.461	5	↓ MOL2 SDF SMILES Flexibase

57913017

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)	2.06	5.1	-9.58	1	5	0	59	368.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.22	-43.3	2	5	1	61	369.461	5	↓ MOL2 SDF SMILES Flexibase

57913018

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)	2.06	5.03	-10.32	1	5	0	59	368.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.14	-41.63	2	5	1	61	369.461	5	↓ MOL2 SDF SMILES Flexibase

57914774

Analogs

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Popular Name: methyl methyl

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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)	2.18	5	-13.26	1	6	0	62	387.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	7.14	-43.84	2	6	1	63	388.46	7	↓ MOL2 SDF SMILES Flexibase

57915516

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)	1.13	1.37	-13.21	3	6	0	79	386.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	3.49	-46.22	4	6	1	80	387.476	6	↓ MOL2 SDF SMILES Flexibase

57915519

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)	1.13	1.31	-14.07	3	6	0	79	386.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	3.42	-44.24	4	6	1	80	387.476	6	↓ MOL2 SDF SMILES Flexibase

57918299

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)	1.16	0.98	-15.17	3	6	0	79	372.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	3.12	-44.65	4	6	1	80	373.449	6	↓ MOL2 SDF SMILES Flexibase

69148900

Analogs

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Popular Name: ethyl ethyl

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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)	2.43	6.95	-14.78	1	8	0	88	409.508	8	↓ MOL2 SDF SMILES Flexibase

37227777

Analogs

31946851
31946852

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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)	-0.05	1.27	-19.14	3	7	0	96	350.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	3.37	-55.59	4	7	1	97	351.452	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94564
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 = 94564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94564&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": "94564"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results