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

37090438

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)	2.44	5.23	-4.67	1	4	0	39	237.347	6	↓ MOL2 SDF SMILES Flexibase

37230963

Analogs

37787446
37787447
37787448
37787449
37787454

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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	6.45	-5.27	1	3	0	30	235.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	6.56	-25.46	2	3	1	31	236.383	3	↓ MOL2 SDF SMILES Flexibase

37230964

Analogs

37787446
37787447
37787448
37787449
37787454

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	6.61	-5.13	1	3	0	30	235.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	6.73	-25.61	2	3	1	31	236.383	3	↓ MOL2 SDF SMILES Flexibase

37293013

Analogs

37787041
37787042
37787043
37787044
37787053

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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)	2.19	2.84	-13.95	3	5	0	73	250.346	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	2.95	-47.51	4	5	1	78	251.354	5	↓ MOL2 SDF SMILES Flexibase

37293014

Analogs

37787041
37787042
37787043
37787044
37787053

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)	2.19	2.82	-13.93	3	5	0	73	250.346	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	2.93	-46.91	4	5	1	78	251.354	5	↓ MOL2 SDF SMILES Flexibase

37305423

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)	3.44	5.64	-4.46	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.75	-40.16	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

37305424

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)	3.44	5.62	-4.48	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.73	-39.8	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143567
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 = 143567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143567&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": "143567"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results