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

69944801

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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)	3.12	6.18	-29.27	1	3	1	30	246.787	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	4.15	-2.85	0	3	0	29	245.779	2	↓ MOL2 SDF SMILES Flexibase

69944802

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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)	3.12	5.84	-30	1	3	1	30	246.787	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	3.82	-3.56	0	3	0	29	245.779	2	↓ MOL2 SDF SMILES Flexibase

69945610

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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)	2.30	4.61	-33.74	2	4	1	42	241.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	2.58	-7.03	1	4	0	41	240.376	3	↓ MOL2 SDF SMILES Flexibase

69945611

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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)	2.30	4.71	-35.49	2	4	1	42	241.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	2.71	-7.98	1	4	0	41	240.376	3	↓ MOL2 SDF SMILES Flexibase

69945620

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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)	1.92	3.58	-34.85	3	4	1	56	227.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	1.54	-7.05	2	4	0	55	226.349	2	↓ MOL2 SDF SMILES Flexibase

69945622

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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)	1.92	3.42	-36.61	3	4	1	56	227.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	1.41	-8.05	2	4	0	55	226.349	2	↓ MOL2 SDF SMILES Flexibase

69945639

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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)	1.68	3.37	-35.38	4	5	1	68	242.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	1.34	-7.58	3	5	0	67	241.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	3.2	-112.41	5	5	2	70	243.38	3	↓ MOL2 SDF SMILES Flexibase

69945640

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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)	1.68	3.2	-37.15	4	5	1	68	242.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	1.17	-8.4	3	5	0	67	241.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	3.03	-116.52	5	5	2	70	243.38	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502756
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 = 502756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502756&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": "502756"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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