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

36977338

Analogs

23283193
23283195
23283196

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)	2.27	4.11	-45.86	4	4	1	66	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	3.8	-9.03	3	4	0	61	276.38	5	↓ MOL2 SDF SMILES Flexibase

36977340

Analogs

23283193
23283195
23283196

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)	2.27	4.23	-46.03	4	4	1	66	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4	-9.49	3	4	0	61	276.38	5	↓ MOL2 SDF SMILES Flexibase

36977342

Analogs

23283193
23283195
23283196

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)	2.27	4.24	-46.03	4	4	1	66	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	3.85	-10.6	3	4	0	61	276.38	5	↓ MOL2 SDF SMILES Flexibase

36977345

Analogs

23283193
23283195
23283196

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)	2.27	4.04	-45.97	4	4	1	66	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	3.87	-10.31	3	4	0	61	276.38	5	↓ MOL2 SDF SMILES Flexibase

37282712

Analogs

37804533
37804534

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)	3.48	7.77	-40.23	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.3	-7.82	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

37282713

Analogs

37804533
37804534

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)	3.48	7.33	-43.74	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.97	-7.7	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

37282714

Analogs

37804533
37804534

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)	3.48	7.61	-38.82	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.43	-7.68	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

37282715

Analogs

37804533
37804534

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)	3.48	7.17	-43.95	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.1	-8.16	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129472
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 = 129472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129472&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": "129472"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results