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

37080137

Analogs

20071667
20071439
20071608

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)	1.23	4.82	-33.43	2	2	1	16	187.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.36	-2.33	1	2	0	15	186.324	4	↓ MOL2 SDF SMILES Flexibase

37080138

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)	1.23	4.04	-36.3	2	2	1	16	187.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.15	-2.57	1	2	0	15	186.324	4	↓ MOL2 SDF SMILES Flexibase

37081267

Analogs

20071667
20071439
20071608

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)	0.85	4.23	-34.42	2	2	1	16	173.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.77	-2.67	1	2	0	15	172.297	3	↓ MOL2 SDF SMILES Flexibase

37081268

Analogs

20071667
20071439
20071608

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)	0.85	3.99	-35.62	2	2	1	16	173.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.49	-2.8	1	2	0	15	172.297	3	↓ MOL2 SDF SMILES Flexibase

37097457

Analogs

20071667
20071439
20071608

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)	1.73	5.66	-33.63	2	2	1	16	201.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.44	-2.16	1	2	0	15	200.351	5	↓ MOL2 SDF SMILES Flexibase

37097458

Analogs

20071667
20071439
20071608

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)	1.73	4.73	-36.89	2	2	1	16	201.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	2.89	-2.46	1	2	0	15	200.351	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138076
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 = 138076 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138076&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": "138076"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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