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

37819265

Analogs

20246676
35738386
35738385

Draw Identity 99% 90% 80% 70%

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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)	-0.58	5.88	-94.97	3	6	2	62	298.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	4.68	-44.75	2	6	1	57	297.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	2.88	-14.76	1	6	0	56	296.415	3	↓ MOL2 SDF SMILES Flexibase

37819266

Analogs

20246676
35738386
35738385

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)	-0.58	5.84	-96.18	3	6	2	62	298.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	4.7	-43.22	2	6	1	57	297.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	2.9	-13.98	1	6	0	56	296.415	3	↓ MOL2 SDF SMILES Flexibase

37823659

Analogs

20246676
35738386
35738385

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)	-0.76	2.49	-90.76	5	6	2	84	270.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	0.8	-41.14	4	6	1	83	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-0.43	-11.05	3	6	0	79	268.361	3	↓ MOL2 SDF SMILES Flexibase

37823660

Analogs

20246676
35738386
35738385

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)	-0.76	2.43	-93.06	5	6	2	84	270.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	0.8	-41.55	4	6	1	83	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-0.34	-11.67	3	6	0	79	268.361	3	↓ MOL2 SDF SMILES Flexibase

37826843

Analogs

20246673
20246676

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)	0.49	5.53	-86.32	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	4.27	-37.98	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase

37826844

Analogs

20246673
20246676

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)	0.49	5.46	-88.53	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	4.26	-36.16	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245511
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 = 245511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245511&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": "245511"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results