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

37828974

Analogs

35701055
35701058
32107815
32107816
35701061

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)	1.03	7.23	-52.98	0	5	-1	74	248.258	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.29	-14.4	1	5	0	71	249.266	5	↓ MOL2 SDF SMILES Flexibase

37828975

Analogs

35701055
35701058
32107815
32107816
35701061

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)	1.03	7.29	-50.44	0	5	-1	74	248.258	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.3	-10.47	1	5	0	71	249.266	5	↓ MOL2 SDF SMILES Flexibase

37828976

Analogs

35701055
35701058
32107815
32107816
35701061

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)	1.03	7.29	-49.24	0	5	-1	74	248.258	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.3	-9.6	1	5	0	71	249.266	5	↓ MOL2 SDF SMILES Flexibase

37828977

Analogs

35701055
35701058
32107815
32107816
35701061

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)	1.03	7.22	-55.88	0	5	-1	74	248.258	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.28	-14.79	1	5	0	71	249.266	5	↓ MOL2 SDF SMILES Flexibase

37832850

Analogs

35699259
35699261
35699263
35699279
35699281

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)	1.26	8.05	-53.09	0	5	-1	74	262.285	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	6.11	-14.53	1	5	0	71	263.293	5	↓ MOL2 SDF SMILES Flexibase

37832851

Analogs

35699259
35699261
35699263
35699279
35699281

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)	1.26	8.11	-50.7	0	5	-1	74	262.285	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	6.12	-10.62	1	5	0	71	263.293	5	↓ MOL2 SDF SMILES Flexibase

37832852

Analogs

35699259
35699261
35699263
35699279
35699281

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)	1.26	8.12	-49.25	0	5	-1	74	262.285	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	6.13	-9.65	1	5	0	71	263.293	5	↓ MOL2 SDF SMILES Flexibase

37832853

Analogs

35699259
35699261
35699263
35699279
35699281

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)	1.26	8.04	-57.16	0	5	-1	74	262.285	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	6.11	-14.72	1	5	0	71	263.293	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580710
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 = 580710 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580710&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": "580710"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results