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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69135600

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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)	0.62	2.8	-113.98	3	5	2	58	305.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	-0.5	-9.87	1	5	0	53	303.472	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.86	-42.67	2	5	1	54	304.48	4	↓ MOL2 SDF SMILES Flexibase

69135601

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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)	0.62	2.92	-109.84	3	5	2	58	305.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	-0.52	-10.43	1	5	0	53	303.472	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.33	-41.28	2	5	1	54	304.48	4	↓ MOL2 SDF SMILES Flexibase

69136906

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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)	-0.19	1.4	-109.15	3	5	2	58	277.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-2.16	-10.68	1	5	0	53	275.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	0.21	-42.44	2	5	1	54	276.426	4	↓ MOL2 SDF SMILES Flexibase

69136907

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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)	-0.19	1.4	-109.18	3	5	2	58	277.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	-2.17	-11.6	1	5	0	53	275.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	0.21	-42.93	2	5	1	54	276.426	4	↓ MOL2 SDF SMILES Flexibase

69137370

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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)	0.92	3.5	-112.65	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.36	-10.53	1	5	0	53	317.499	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	3.73	-43.62	2	5	1	54	318.507	5	↓ MOL2 SDF SMILES Flexibase

69137371

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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)	0.92	3.32	-115.86	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.26	-9.96	1	5	0	53	317.499	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	3.63	-47.49	2	5	1	54	318.507	5	↓ MOL2 SDF SMILES Flexibase

69137373

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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)	0.92	3.42	-115.78	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.35	-11.11	1	5	0	53	317.499	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	3.72	-45.45	2	5	1	54	318.507	5	↓ MOL2 SDF SMILES Flexibase

69137378

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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)	0.92	3.47	-112.71	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.31	-11.39	1	5	0	53	317.499	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	3.7	-42.4	2	5	1	54	318.507	5	↓ MOL2 SDF SMILES Flexibase

69139468

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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)	-0.54	-1.25	-45.76	2	5	1	57	276.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-2.61	-11.27	1	5	0	53	275.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.04	-109.06	3	5	2	58	277.434	4	↓ MOL2 SDF SMILES Flexibase

69139470

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)	-0.54	-1.4	-47.18	2	5	1	57	276.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-2.74	-11.19	1	5	0	53	275.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.05	-106.69	3	5	2	58	277.434	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 286471
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 = 286471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286471&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": "286471"        

    });
</script>

ZINC 12

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SQL Query Was

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