ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

23358072

Analogs

23358078

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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)	3.39	8.49	-41.38	2	4	1	37	369.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.77	-121.91	3	4	2	38	370.537	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	8.56	-43.96	2	4	1	37	369.529	9	↓ MOL2 SDF SMILES Flexibase

23358078

Analogs

23358072

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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)	3.39	8.49	-41.51	2	4	1	37	369.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.78	-121.73	3	4	2	38	370.537	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	8.57	-43.75	2	4	1	37	369.529	9	↓ MOL2 SDF SMILES Flexibase

23358937

Analogs

23358939
23374473
23374475

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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)	2.95	7.51	-47.91	2	6	1	56	415.554	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.99	-131.05	3	6	2	57	416.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.77	-50.51	2	6	1	56	415.554	9	↓ MOL2 SDF SMILES Flexibase

23358939

Analogs

23374473
23374475
23358937

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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)	2.95	7.71	-47.51	2	6	1	56	415.554	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.99	-131.62	3	6	2	57	416.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.77	-51.04	2	6	1	56	415.554	9	↓ MOL2 SDF SMILES Flexibase

23358961

Analogs

23358966

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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)	3.90	10.6	-37.78	1	4	1	26	383.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	12.89	-117.38	2	4	2	27	384.564	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	10.67	-40.63	1	4	1	26	383.556	9	↓ MOL2 SDF SMILES Flexibase

23358966

Analogs

23358961

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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)	3.90	10.61	-37.54	1	4	1	26	383.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	12.9	-118.11	2	4	2	27	384.564	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	10.67	-41.47	1	4	1	26	383.556	9	↓ MOL2 SDF SMILES Flexibase

23359186

Analogs

23359188

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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)	3.18	10.28	-41.96	2	4	1	37	366.529	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	12.55	-122.11	3	4	2	38	367.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	10.32	-46.12	2	4	1	37	366.529	7	↓ MOL2 SDF SMILES Flexibase

23359188

Analogs

23359186

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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)	3.18	10.28	-42.36	2	4	1	37	366.529	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	12.56	-121.32	3	4	2	38	367.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	10.32	-45.06	2	4	1	37	366.529	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138513
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 = 138513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138513&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": "138513"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results