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

36753903

Analogs

44513937
32740398

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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)	0.34	5.63	-47.94	3	4	1	49	257.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	8.08	-83.77	4	4	2	50	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	7.89	-118.86	4	4	2	50	258.369	3	↓ MOL2 SDF SMILES Flexibase

69517101

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)	1.09	10.61	-47.45	1	4	1	31	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	8.37	-7.69	0	4	0	30	285.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	11.12	-85.72	2	4	2	33	287.407	5	↓ MOL2 SDF SMILES Flexibase

69663765

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)	1.87	11.97	-57.23	1	5	1	43	341.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	9.71	-14.12	0	5	0	41	340.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	12.49	-94.51	2	5	2	44	342.487	5	↓ MOL2 SDF SMILES Flexibase

65497753

Analogs

44513937
44516535

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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)	1.98	10.64	-43.11	1	3	1	22	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	8.41	-6.01	0	3	0	21	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	11.15	-81.39	2	3	2	24	243.354	3	↓ MOL2 SDF SMILES Flexibase

65586417

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)	1.00	7.42	-60.44	2	6	1	68	349.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5.17	-16.25	1	6	0	67	348.472	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	7.93	-99.71	3	6	2	70	350.488	6	↓ MOL2 SDF SMILES Flexibase

65586420

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)	1.00	7.4	-58.98	2	6	1	68	349.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5.19	-16.24	1	6	0	67	348.472	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	7.92	-97.97	3	6	2	70	350.488	6	↓ MOL2 SDF SMILES Flexibase

70188206

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)	1.10	9.26	-106.1	4	4	2	50	286.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	9.77	-152.34	5	4	3	51	287.431	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110038
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 = 110038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110038&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": "110038"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results