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

41650356

Analogs

8990190
13655964
9050555

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)	5.59	10.58	-11.25	0	6	0	61	507.945	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	13.44	-56.24	1	6	1	62	508.953	4	↓ MOL2 SDF SMILES Flexibase

41650371

Analogs

8990190
13655964
9050555

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)	5.48	9.81	-11.57	0	7	0	70	519.981	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	12.67	-53.62	1	7	1	72	520.989	5	↓ MOL2 SDF SMILES Flexibase

41650457

Analogs

8990190
13655964
9050555

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)	5.43	10.03	-11.43	0	7	0	70	519.981	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	12.9	-48.46	1	7	1	72	520.989	5	↓ MOL2 SDF SMILES Flexibase

41661526

Analogs

13655964
9050555

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)	5.21	10.09	-11.49	0	6	0	61	493.918	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.21	12.96	-57.14	1	6	1	62	494.926	4	↓ MOL2 SDF SMILES Flexibase

41661543

Analogs

13655964
9050555

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)	5.10	9.33	-11.72	0	7	0	70	505.954	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.10	12.19	-54.45	1	7	1	72	506.962	5	↓ MOL2 SDF SMILES Flexibase

41661578

Analogs

13655964
9050555

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)	5.72	10.54	-10.68	0	6	0	61	510.373	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	13.41	-55.81	1	6	1	62	511.381	4	↓ MOL2 SDF SMILES Flexibase

41661583

Analogs

8990190
9547805
9577453

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)	5.67	10.44	-10.96	0	6	0	61	510.373	4	↓ MOL2 SDF SMILES Flexibase

41661661

Analogs

13655964
9050555

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)	5.05	9.39	-11.53	0	7	0	70	505.954	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.05	12.26	-48.71	1	7	1	72	506.962	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561726
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 = 561726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561726&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": "561726"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results