ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69090556

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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)	1.69	7.71	-12.58	1	5	0	67	303.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	8.95	-48.43	2	5	1	71	304.443	7	↓ MOL2 SDF SMILES Flexibase

69090561

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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)	1.69	7.91	-12.15	1	5	0	67	303.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	9.14	-48.17	2	5	1	71	304.443	7	↓ MOL2 SDF SMILES Flexibase

69090562

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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)	1.32	7.21	-13.06	2	5	0	81	289.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	7.49	-53.37	3	5	1	82	290.416	6	↓ MOL2 SDF SMILES Flexibase

69090564

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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)	1.32	7.16	-12.5	2	5	0	81	289.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	7.45	-53.01	3	5	1	82	290.416	6	↓ MOL2 SDF SMILES Flexibase

69186384

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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)	-1.20	8.37	-41.64	3	6	0	98	308.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.20	8.2	-54.25	2	6	-1	97	307.399	7	↓ MOL2 SDF SMILES Flexibase

69186388

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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)	-1.20	8.38	-42.47	3	6	0	98	308.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.20	8.15	-54.85	2	6	-1	97	307.399	7	↓ MOL2 SDF SMILES Flexibase

69186390

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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)	0.27	4.74	-55.77	5	6	1	101	308.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	3.97	-17.27	4	6	0	100	307.423	7	↓ MOL2 SDF SMILES Flexibase

69186393

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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)	0.27	4.35	-55.78	5	6	1	101	308.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	4.02	-18.41	4	6	0	100	307.423	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 272353
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 = 272353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=272353&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": "272353"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results