ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36872530

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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)	1.54	6.24	-29.52	4	3	1	56	260.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.53	-115.83	5	3	2	58	261.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.16	-48.66	4	3	1	56	260.405	3	↓ MOL2 SDF SMILES Flexibase

36872531

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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)	1.54	6.2	-27.98	4	3	1	56	260.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.51	-115.48	5	3	2	58	261.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.89	-41.62	4	3	1	56	260.405	3	↓ MOL2 SDF SMILES Flexibase

36876243

Analogs

5092432

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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)	2.43	6.51	-99.35	5	3	2	58	261.413	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.09	-45.12	4	3	1	56	260.405	4	↓ MOL2 SDF SMILES Flexibase

36876335

Analogs

5092432

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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)	2.16	5.72	-108.47	5	3	2	58	247.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.31	-46.45	4	3	1	56	246.378	3	↓ MOL2 SDF SMILES Flexibase

36876760

Analogs

5092432

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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)	3.21	8.07	-87.32	5	3	2	58	289.467	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.65	-44.33	4	3	1	56	288.459	6	↓ MOL2 SDF SMILES Flexibase

69236361

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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)	2.52	4.48	-29.48	3	3	1	50	233.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.22	-6.48	2	3	0	49	232.327	2	↓ MOL2 SDF SMILES Flexibase

70203990

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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)	2.70	7.29	-92.32	5	3	2	58	275.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.03	-46.29	4	3	1	56	274.432	5	↓ MOL2 SDF SMILES Flexibase

70318296

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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)	2.83	7.23	-104.27	5	3	2	58	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.97	-48.59	4	3	1	56	274.432	4	↓ MOL2 SDF SMILES Flexibase

70318297

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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)	2.83	7.23	-103.99	5	3	2	58	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.97	-44.5	4	3	1	56	274.432	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118990
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 = 118990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118990&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": "118990"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results