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)	1.10	3.26	-14.53	1	6	0	70	339.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	4.98	-48.37	2	6	1	71	340.469	5	↓ MOL2 SDF SMILES Flexibase

57910643

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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)	1.50	1.02	-11.74	1	5	0	53	333.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.29	-47.5	2	5	1	54	334.412	7	↓ MOL2 SDF SMILES Flexibase

69703565

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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)	1.58	2.76	-15.22	1	6	0	70	339.461	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	4.98	-57.28	2	6	1	71	340.469	6	↓ MOL2 SDF SMILES Flexibase

65549476

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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)	0.25	-0.27	-21.22	1	11	0	142	422.485	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.25	1.95	-60.56	2	11	1	143	423.493	8	↓ MOL2 SDF SMILES Flexibase

69949184

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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)	2.25	4.32	-42.09	2	5	1	54	326.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	2.06	-8.9	1	5	0	53	325.478	7	↓ MOL2 SDF SMILES Flexibase

40446143

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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)	2.47	3.6	-40.59	2	5	1	54	442.197	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	3.48	-43.56	2	5	1	54	442.197	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	1.22	-7.32	1	5	0	53	441.189	5	↓ MOL2 SDF SMILES Flexibase

40446144

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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)	1.83	3.05	-40.9	2	5	1	54	381.291	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	2.93	-44.04	2	5	1	54	381.291	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	0.67	-7.59	1	5	0	53	380.283	5	↓ MOL2 SDF SMILES Flexibase

69982801

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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)	2.81	5.1	-42.83	2	5	1	54	340.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	2.83	-8.9	1	5	0	53	339.505	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10989
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 = 10989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10989&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": "10989"        

    });
</script>

ZINC 12

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