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

25464706

Analogs

32882281
13129665
12588093
12763427

Draw Identity 99% 90% 80% 70%

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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	10.68	-23.03	1	5	0	66	427.576	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	9.63	-52.12	0	5	-1	69	426.568	6	↓ MOL2 SDF SMILES Flexibase

25464736

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)	3.59	9.62	-23.83	2	8	0	121	458.546	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.47	-52.27	1	8	-1	124	457.538	7	↓ MOL2 SDF SMILES Flexibase

25464780

Analogs

32882281
13129665
12763427

Draw Identity 99% 90% 80% 70%

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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)	4.94	10.06	-19.38	2	5	0	75	482.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	8.95	-48.59	1	5	-1	78	481.431	6	↓ MOL2 SDF SMILES Flexibase

25465002

Analogs

13129665
12861266

Draw Identity 99% 90% 80% 70%

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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)	3.30	8.12	-25.52	2	7	0	93	473.601	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.02	-55.56	1	7	-1	96	472.593	8	↓ MOL2 SDF SMILES Flexibase

25465013

Analogs

32882281
12763427

Draw Identity 99% 90% 80% 70%

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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)	4.43	9.54	-19.62	2	5	0	75	465.984	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	8.43	-49.04	1	5	-1	78	464.976	6	↓ MOL2 SDF SMILES Flexibase

25465023

Analogs

12861266

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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)	3.70	7.63	-24.44	2	7	0	93	473.601	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.55	-56.11	1	7	-1	96	472.593	8	↓ MOL2 SDF SMILES Flexibase

25465156

Analogs

32882281
13129665
12763427
12939340

Draw Identity 99% 90% 80% 70%

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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)	5.35	10.68	-21.23	2	6	0	84	499.683	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.80	9.58	-52.88	1	6	-1	87	498.675	8	↓ MOL2 SDF SMILES Flexibase

25465451

Analogs

32882281
12763427
13129665
12861266

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	3.68	9.01	-26.42	2	7	0	93	487.628	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	7.84	-56.65	1	7	-1	96	486.62	8	↓ MOL2 SDF SMILES Flexibase

25465938

Analogs

32882281
13129665
12545049

Draw Identity 99% 90% 80% 70%

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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)	4.07	9.93	-22.18	2	5	0	75	459.643	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	8.85	-57.14	1	5	-1	78	458.635	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147983
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 = 147983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147983&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": "147983"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results