ZINC 12

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)	1.53	4.76	-50.26	3	6	1	75	298.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.58	-11.85	2	6	0	71	297.399	6	↓ MOL2 SDF SMILES Flexibase

49306447

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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)	-0.12	2.8	-46.73	2	4	1	40	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	5.22	-106.32	3	4	2	41	227.352	4	↓ MOL2 SDF SMILES Flexibase

49306450

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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)	0.26	3.63	-49.98	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	5.61	-105.16	3	4	2	41	241.379	5	↓ MOL2 SDF SMILES Flexibase

49306453

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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)	0.76	4.32	-50.34	2	4	1	40	254.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	6.34	-106.88	3	4	2	41	255.406	6	↓ MOL2 SDF SMILES Flexibase

37249501

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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)	0.32	3.39	-38.38	3	4	1	46	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	2.05	-37.05	3	4	1	49	226.344	4	↓ MOL2 SDF SMILES Flexibase

37249503

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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)	0.32	3.45	-39.33	3	4	1	46	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	2.05	-37.04	3	4	1	49	226.344	4	↓ MOL2 SDF SMILES Flexibase

37249917

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37825120
37978603

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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)	0.49	3.91	-105.41	4	4	2	50	213.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	2.74	-39.67	3	4	1	46	212.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.53	-41.05	3	4	1	49	212.317	4	↓ MOL2 SDF SMILES Flexibase

49555286

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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)	1.49	6.69	-39.43	2	4	1	37	268.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.76	-108.72	3	4	2	41	269.433	7	↓ MOL2 SDF SMILES Flexibase

49555289

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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)	1.11	5.8	-40.29	2	4	1	37	254.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.95	-108.59	3	4	2	41	255.406	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122462
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 = 122462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122462&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": "122462"        

    });
</script>

ZINC 12

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