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

12032484

Analogs

17123817
39864225
5376774
5376776

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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)	5.80	8.74	-8.08	1	3	0	45	355.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	7.29	-36.51	0	3	-1	48	354.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	6.5	-40.71	0	3	-1	48	354.263	2	↓ MOL2 SDF SMILES Flexibase

12032485

Analogs

39863747
39864225
39864326
39864424
5177027

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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)	5.17	7.9	-8.16	1	3	0	45	320.826	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	6.5	-40.34	0	3	-1	48	319.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	6.06	-43.36	0	3	-1	48	319.818	2	↓ MOL2 SDF SMILES Flexibase

12032486

Analogs

18144397
5376772

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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)	5.41	0.55	-7.78	1	3	0	45	354.378	3	↓ MOL2 SDF SMILES Flexibase

12032487

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)	5.30	-2.2	-8.54	1	3	0	45	365.277	2	↓ MOL2 SDF SMILES Flexibase

12032489

Analogs

18055425
5376756
5376758
5376759
5376767

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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)	4.94	-1.19	-7.41	1	3	0	45	300.408	2	↓ MOL2 SDF SMILES Flexibase

12032490

Analogs

5177027

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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)	5.20	-1.77	-6.84	1	3	0	45	320.826	2	↓ MOL2 SDF SMILES Flexibase

13424348

Analogs

39866636
39866686
39866745

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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)	4.50	9.48	-52.77	0	5	-1	74	343.409	3	↓ MOL2 SDF SMILES Flexibase

14011359

Analogs

5376758
5376759
5376777

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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)	5.21	8.71	-7.13	1	3	0	45	314.435	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.21	9.12	-7.39	1	3	0	45	314.435	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	6.95	-44.05	0	3	-1	48	313.427	2	↓ MOL2 SDF SMILES Flexibase

14011420

Analogs

5376760
5376766

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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)	4.82	7.74	-8.13	1	4	0	54	330.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	6.22	-42.48	0	4	-1	58	329.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	5.55	-43.32	0	4	-1	58	329.426	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81415
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 = 81415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81415&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": "81415"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results