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

41536428

Analogs

41536432
19927991

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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)	1.33	6.92	-67.22	1	7	0	91	356.378	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.17	-44.15	2	7	1	88	357.386	6	↓ MOL2 SDF SMILES Flexibase

41536432

Analogs

19927991

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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)	1.33	6.98	-70.24	1	7	0	91	356.378	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.23	-47.84	2	7	1	88	357.386	6	↓ MOL2 SDF SMILES Flexibase

41536438

Analogs

41536442
19883559

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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)	1.55	7.74	-67.66	1	7	0	91	370.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.99	-43.96	2	7	1	88	371.413	6	↓ MOL2 SDF SMILES Flexibase

41536442

Analogs

19883559

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)	1.55	7.81	-70.82	1	7	0	91	370.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.06	-47.86	2	7	1	88	371.413	6	↓ MOL2 SDF SMILES Flexibase

41537074

Analogs

41537078
41537082
41537086

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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)	1.55	7.82	-69.59	1	7	0	91	370.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.07	-46.71	2	7	1	88	371.413	6	↓ MOL2 SDF SMILES Flexibase

41537078

Analogs

41537082
41537086
41537074

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)	1.55	7.71	-67	1	7	0	91	370.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.96	-43.27	2	7	1	88	371.413	6	↓ MOL2 SDF SMILES Flexibase

41537082

Analogs

41537086
41537074
41537078

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)	1.77	8.56	-67.48	1	7	0	91	384.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	7.81	-43.28	2	7	1	88	385.44	6	↓ MOL2 SDF SMILES Flexibase

41537086

Analogs

41537074
41537078
41537082

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)	1.77	8.64	-70.58	1	7	0	91	384.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	7.88	-47.11	2	7	1	88	385.44	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545679
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 = 545679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545679&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": "545679"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results