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)	3.53	8.28	-8.79	0	4	0	40	325.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	10.54	-53.15	1	4	1	41	326.395	5	↓ MOL2 SDF SMILES Flexibase

69150483

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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)	4.24	9.23	-8.79	0	4	0	40	375.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	11.49	-52.57	1	4	1	41	376.402	6	↓ MOL2 SDF SMILES Flexibase

69161186

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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)	4.20	9.08	-10.82	0	6	0	62	361.829	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	11.34	-54.26	1	6	1	63	362.837	6	↓ MOL2 SDF SMILES Flexibase

69161376

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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)	3.27	8.71	-13.26	0	5	0	57	349.434	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	10.88	-58.28	1	5	1	58	350.442	6	↓ MOL2 SDF SMILES Flexibase

55505494

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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)	5.04	10.29	-6.52	0	4	0	25	368.521	7	↓ MOL2 SDF SMILES Flexibase

55506898

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43461313

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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)	3.61	8.49	-8.58	0	5	0	34	356.466	8	↓ MOL2 SDF SMILES Flexibase

55506912

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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)	4.30	8.21	-5.53	0	4	0	25	346.858	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44801
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 = 44801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44801&filter.purchasability=annotated

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<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": "44801"        

    });
</script>

ZINC 12

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