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

62031680

Analogs

44518001
44518435

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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)	1.84	8.63	-169.12	4	3	3	25	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	6.55	-78.16	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

62031682

Analogs

44518001
44518435

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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)	1.84	8.67	-168.96	4	3	3	25	254.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	6.5	-78.77	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

62912533

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)	2.08	8.82	-176.52	4	3	3	25	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.18	-83.73	3	3	2	24	267.461	4	↓ MOL2 SDF SMILES Flexibase

62912534

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)	2.08	8.94	-170.82	4	3	3	25	268.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.29	-80.26	3	3	2	24	267.461	4	↓ MOL2 SDF SMILES Flexibase

62912535

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)	2.41	9.42	-178.88	4	3	3	25	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.06	-87.04	3	3	2	24	281.488	5	↓ MOL2 SDF SMILES Flexibase

62912536

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)	2.41	9.32	-173.03	4	3	3	25	282.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.72	-80.62	3	3	2	24	281.488	5	↓ MOL2 SDF SMILES Flexibase

62912537

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)	2.97	10.19	-181.45	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.54	-85.34	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase

62912538

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)	2.97	10.07	-175.46	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.47	-81.59	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13968
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 = 13968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13968&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": "13968"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results