ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69944506

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)	1.36	3.74	-123.81	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	1.8	-1.61	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	2.15	-45.82	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69944507

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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)	1.36	3.89	-118.62	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.22	-1.76	2	3	0	38	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	2.71	-47.73	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69945657

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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)	2.09	5.78	-39.62	1	3	1	31	226.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.98	-4.51	0	3	0	30	225.332	3	↓ MOL2 SDF SMILES Flexibase

69945658

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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)	2.09	5.91	-37.85	1	3	1	31	226.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.48	-6.97	0	3	0	30	225.332	3	↓ MOL2 SDF SMILES Flexibase

69945677

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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)	1.08	4.33	-104.25	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	2.86	-39.65	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4	-32.42	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69945679

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)	1.08	4.14	-105.82	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.8	-32.7	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	2.37	-41.05	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

69945717

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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)	1.64	3.54	-35.68	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

69945718

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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)	1.64	3.44	-36.57	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502728
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 = 502728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502728&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": "502728"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results