ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19994550

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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)	1.15	8.24	-58.45	3	9	1	99	449.553	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.02	-14.01	2	9	0	98	448.545	8	↓ MOL2 SDF SMILES Flexibase

19994640

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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)	1.56	7.83	-57.02	3	8	1	90	419.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.61	-14.87	2	8	0	89	418.519	7	↓ MOL2 SDF SMILES Flexibase

19995892

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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)	2.60	11.04	-53.57	3	6	1	71	401.556	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	8.81	-10.64	2	6	0	70	400.548	6	↓ MOL2 SDF SMILES Flexibase

19996310

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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)	2.18	10.13	-54.72	3	6	1	71	427.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.91	-11.34	2	6	0	70	426.464	6	↓ MOL2 SDF SMILES Flexibase

19996333

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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)	1.15	8.4	-54.95	3	7	1	81	389.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.18	-11.69	2	7	0	79	388.493	6	↓ MOL2 SDF SMILES Flexibase

19996347

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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)	1.54	9.78	-54.02	3	6	1	71	373.502	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	7.57	-11.13	2	6	0	70	372.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	7.57	-11.14	2	6	0	70	372.494	5	↓ MOL2 SDF SMILES Flexibase

19996877

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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)	1.77	9.63	-53.66	3	6	1	71	393.92	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	7.41	-10.02	2	6	0	70	392.912	5	↓ MOL2 SDF SMILES Flexibase

19997448

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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)	1.34	8.41	-55.55	3	7	1	81	389.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	6.2	-12.77	2	7	0	79	388.493	6	↓ MOL2 SDF SMILES Flexibase

19998173

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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)	1.31	8.54	-55.86	3	7	1	81	389.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	6.33	-13.48	2	7	0	79	388.493	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56445
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 = 56445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56445&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": "56445"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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