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

20128726

Analogs

37997545
37997546

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)	2.76	10.04	-110.18	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	8.63	-33.94	2	2	1	16	247.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.76	-43.89	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase

20128867

Analogs

37997545
37997546
37997573
37997574
37997575

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)	3.56	10.6	-110.92	3	2	2	21	262.441	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.33	-33.93	2	2	1	16	261.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.32	-43.44	2	2	1	20	261.433	7	↓ MOL2 SDF SMILES Flexibase

20128868

Analogs

37997545
37997546
37997573
37997574
37997575

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)	3.56	10.6	-110.84	3	2	2	21	262.441	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.2	-34.21	2	2	1	16	261.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.32	-43.48	2	2	1	20	261.433	7	↓ MOL2 SDF SMILES Flexibase

65512033

Analogs

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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)	2.84	7.02	-37.19	2	3	1	28	309.449	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	9.42	-110.67	3	3	2	29	310.457	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.17	-43.8	2	3	1	28	309.449	7	↓ MOL2 SDF SMILES Flexibase

37229311

Analogs

37778578
37778579
37778654
37778655
37778656

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)	3.45	9.87	-100.83	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	8.69	-33.36	2	3	1	26	291.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.65	-36.03	2	3	1	29	291.459	8	↓ MOL2 SDF SMILES Flexibase

37229313

Analogs

37778578
37778579

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)	3.45	10.38	-96.28	3	3	2	30	292.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	9.54	-33.13	2	3	1	26	291.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.17	-32.06	2	3	1	29	291.459	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25502
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 = 25502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25502&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": "25502"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results