ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66162484

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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)	4.61	11.29	-45.5	2	3	1	35	334.439	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.94	-8.24	1	3	0	30	333.431	9	↓ MOL2 SDF SMILES Flexibase

66162749

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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)	5.17	11.93	-43	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	10.8	-7.5	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66162751

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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)	5.17	11.92	-43.13	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	10.81	-8.28	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66171819

Analogs

32204278

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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)	5.24	11.74	-42.24	2	3	1	35	368.884	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	10.35	-9.45	1	3	0	30	367.876	9	↓ MOL2 SDF SMILES Flexibase

66172120

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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)	4.67	10.59	-48.87	2	4	1	44	364.465	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	9.24	-9.74	1	4	0	40	363.457	10	↓ MOL2 SDF SMILES Flexibase

66180179

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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)	5.01	11.92	-45.12	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	10.55	-8.39	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180357

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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)	4.77	11.36	-51.31	2	3	1	35	352.429	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	10.01	-9.1	1	3	0	30	351.421	9	↓ MOL2 SDF SMILES Flexibase

66180539

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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)	5.03	11.96	-45.64	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	10.6	-8.23	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180859

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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)	5.06	11.97	-45.52	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.61	-8.25	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 479643
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 = 479643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=479643&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": "479643"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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