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

37221191

Analogs

38000178
38000179

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)	2.26	6.3	-102.78	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.21	-33.68	2	4	1	29	298.495	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.57	-182.32	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

37221192

Analogs

38000178
38000179

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)	2.26	6.4	-101.75	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.42	-33.72	2	4	1	29	298.495	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.69	-181.18	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

37221193

Analogs

38000178
38000179

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.75	5.55	-101.27	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.47	-33.1	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.83	-180.58	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

37221194

Analogs

38000178
38000179

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.75	5.66	-100.29	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.68	-33.1	2	4	1	29	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.93	-179.48	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

37221195

Analogs

38000178
38000179

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)	1.38	4.94	-100.72	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.88	-35.25	2	4	1	29	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.21	-179.42	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

37221196

Analogs

38000178
38000179

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)	1.38	5.02	-99.9	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.03	-34.39	2	4	1	29	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.29	-178.59	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

37221197

Analogs

38000178
38000179

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)	1.38	5.02	-99.94	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.82	-35.2	2	4	1	29	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.29	-178.52	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

37221198

Analogs

38000178
38000179

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)	1.38	4.91	-100.93	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.82	-34.16	2	4	1	29	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.18	-179.67	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549305
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 = 549305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549305&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": "549305"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results