ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41195260

Analogs

41195263

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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)	2.60	7.87	-37.02	2	4	1	47	305.471	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.08	-10.12	1	4	0	43	304.463	5	↓ MOL2 SDF SMILES Flexibase

41195263

Analogs

41195260

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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)	2.60	7.93	-37.27	2	4	1	47	305.471	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7	-9.89	1	4	0	43	304.463	5	↓ MOL2 SDF SMILES Flexibase

41195531

Analogs

41195533

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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)	2.16	6.45	-38.75	2	4	1	47	277.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.31	-9.72	1	4	0	43	276.409	5	↓ MOL2 SDF SMILES Flexibase

41195533

Analogs

41195531

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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)	2.16	6.45	-38.66	2	4	1	47	277.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.34	-9.7	1	4	0	43	276.409	5	↓ MOL2 SDF SMILES Flexibase

41197720

Analogs

41197722
41191674
41191677

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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)	1.96	5.26	-10.15	1	4	0	43	276.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	6.23	-35.61	2	4	1	47	277.417	4	↓ MOL2 SDF SMILES Flexibase

41197722

Analogs

41191674
41191677
41197720

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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)	1.96	5.25	-9.66	1	4	0	43	276.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	6.3	-35.91	2	4	1	47	277.417	4	↓ MOL2 SDF SMILES Flexibase

41197786

Analogs

41197788
41192082
41192085

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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)	2.40	6.93	-9.77	1	4	0	43	304.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.63	-33.87	2	4	1	47	305.471	4	↓ MOL2 SDF SMILES Flexibase

41197788

Analogs

41192082
41192085
41197786

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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)	2.40	6.93	-10.09	1	4	0	43	304.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.66	-33.46	2	4	1	47	305.471	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520959
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 = 520959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520959&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": "520959"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results