ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53446046

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)	2.08	5.91	-44.11	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.57	-3.11	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	6.58	-37.43	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53446130

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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)	2.46	6.48	-44.14	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.13	-3.23	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.15	-37.92	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

53446132

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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)	2.88	6.53	-48.55	2	2	1	20	291.893	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.19	-3.05	1	2	0	15	290.885	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.21	-39.18	2	2	1	16	291.893	5	↓ MOL2 SDF SMILES Flexibase

53446139

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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)	2.30	6.74	-44.04	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.4	-3.32	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.42	-37.44	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

53446143

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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)	2.82	6.52	-47.36	2	2	1	20	336.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.18	-2.82	1	2	0	15	335.336	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	7.19	-38.4	2	2	1	16	336.344	5	↓ MOL2 SDF SMILES Flexibase

53446156

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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)	2.64	6.43	-41.18	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.23	-2.67	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.24	-37.13	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

53446158

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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)	2.64	6.42	-41.25	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.26	-2.96	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.27	-37.96	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

53498283

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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)	2.41	6.81	-42.03	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	5.5	-2.54	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.11	-33.63	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

53498284

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)	2.41	7.38	-41.85	2	2	1	20	271.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.38	-2.17	1	2	0	15	270.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.15	-33.92	2	2	1	16	271.475	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62110
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 = 62110 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62110&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": "62110"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results