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

35894532

Analogs

35894534
35894536
35894539
42909546
42909549

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)	5.92	16.15	-37.71	2	3	1	34	427.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	14.77	-10.29	1	3	0	32	426.604	8	↓ MOL2 SDF SMILES Flexibase

35894534

Analogs

35894536
35894539
42909546
42909549
42909552

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)	5.92	15.96	-39.91	2	3	1	34	427.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	14.06	-9.3	1	3	0	32	426.604	8	↓ MOL2 SDF SMILES Flexibase

35894536

Analogs

35894539
42909546
42909549
42909552
42909556

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)	5.92	15.96	-39.85	2	3	1	34	427.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	14.06	-9.29	1	3	0	32	426.604	8	↓ MOL2 SDF SMILES Flexibase

35894539

Analogs

42909546
42909549
42909552
42909556
42913033

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)	5.92	16.15	-37.77	2	3	1	34	427.612	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	14.77	-10.32	1	3	0	32	426.604	8	↓ MOL2 SDF SMILES Flexibase

35895120

Analogs

35895121
35895122
35895123

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)	5.98	15.45	-39.9	2	4	1	43	457.638	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	14.07	-11.82	1	4	0	42	456.63	9	↓ MOL2 SDF SMILES Flexibase

35895121

Analogs

35895122
35895123
35895120

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)	5.98	15.26	-42.1	2	4	1	43	457.638	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	13.36	-11.04	1	4	0	42	456.63	9	↓ MOL2 SDF SMILES Flexibase

35895122

Analogs

35895123
35895120
35895121

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)	5.98	15.26	-41.93	2	4	1	43	457.638	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	13.36	-11.06	1	4	0	42	456.63	9	↓ MOL2 SDF SMILES Flexibase

35895123

Analogs

35895120
35895121
35895122

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)	5.98	15.45	-39.79	2	4	1	43	457.638	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	14.07	-11.92	1	4	0	42	456.63	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42036
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 = 42036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42036&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": "42036"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results