ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64549413

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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)	-0.10	9.1	-60.54	2	10	-1	135	450.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	7.09	-14.64	3	10	0	132	451.43	7	↓ MOL2 SDF SMILES Flexibase

64549414

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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)	-0.10	9.1	-60.56	2	10	-1	135	450.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	7.07	-14.66	3	10	0	132	451.43	7	↓ MOL2 SDF SMILES Flexibase

64549415

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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)	-0.10	9.11	-60.63	2	10	-1	135	450.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	7.1	-14.69	3	10	0	132	451.43	7	↓ MOL2 SDF SMILES Flexibase

64549416

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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)	-0.10	9.1	-60.59	2	10	-1	135	450.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	7.08	-14.77	3	10	0	132	451.43	7	↓ MOL2 SDF SMILES Flexibase

64549964

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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)	0.28	10.06	-60.42	2	10	-1	135	464.449	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	8.05	-14.46	3	10	0	132	465.457	8	↓ MOL2 SDF SMILES Flexibase

64549965

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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)	0.28	10.06	-60.4	2	10	-1	135	464.449	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	8.02	-14.52	3	10	0	132	465.457	8	↓ MOL2 SDF SMILES Flexibase

64550044

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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)	-0.48	8.16	-60.81	2	10	-1	135	436.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	6.15	-14.84	3	10	0	132	437.403	6	↓ MOL2 SDF SMILES Flexibase

64550045

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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)	-0.48	8.16	-60.78	2	10	-1	135	436.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	6.13	-14.91	3	10	0	132	437.403	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369928
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 = 369928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369928&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": "369928"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results