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

37816981

Analogs

35660314
35660315
35702163
35702165
36600804

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)	1.89	6.88	-37.49	2	4	1	50	265.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.6	-8.17	1	4	0	45	264.369	4	↓ MOL2 SDF SMILES Flexibase

37816982

Analogs

35660314
35660315
35702163
35702165
36600804

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)	1.89	6.71	-38.91	2	4	1	50	265.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.52	-7.5	1	4	0	45	264.369	4	↓ MOL2 SDF SMILES Flexibase

37819807

Analogs

36924004
36924002
30214792
36976880
36976878

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)	1.93	5.44	-37.88	2	4	1	50	302.192	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.21	-7.16	1	4	0	45	301.184	3	↓ MOL2 SDF SMILES Flexibase

37819808

Analogs

36924004
36924002
30214792
36976880
36976878

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)	1.93	5.38	-36.89	2	4	1	50	302.192	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.18	-6.6	1	4	0	45	301.184	3	↓ MOL2 SDF SMILES Flexibase

37824412

Analogs

35702163
35702165

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)	0.46	6.12	-47.47	2	5	1	74	262.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	4.89	-13.03	1	5	0	69	261.325	5	↓ MOL2 SDF SMILES Flexibase

37824413

Analogs

35702163
35702165

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)	0.46	5.95	-44.63	2	5	1	74	262.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	4.8	-12.63	1	5	0	69	261.325	5	↓ MOL2 SDF SMILES Flexibase

37825225

Analogs

35660314
35660315
35702165
35702163
36600805

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)	1.25	7.75	-105.16	3	5	2	54	295.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.51	-50.78	2	5	1	50	294.419	6	↓ MOL2 SDF SMILES Flexibase

37825226

Analogs

35660314
35660315
35702165
35702163
36600805

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)	1.25	7.54	-101.31	3	5	2	54	295.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.41	-49.78	2	5	1	50	294.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 489121
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 = 489121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=489121&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": "489121"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results