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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35497852

Analogs

35497854

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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)	4.49	10.61	-41.75	2	1	1	17	282.432	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.87	-4.59	1	1	0	12	281.424	3	↓ MOL2 SDF SMILES Flexibase

35497854

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35497852

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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)	4.49	10.86	-42.17	2	1	1	17	282.432	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.83	-4.73	1	1	0	12	281.424	3	↓ MOL2 SDF SMILES Flexibase

35502363

Analogs

35502366

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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)	5.65	10.49	-41.92	2	1	1	17	323.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.65	9.61	-2.81	1	1	0	12	322.26	3	↓ MOL2 SDF SMILES Flexibase

35502366

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35502363

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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)	5.65	10.39	-41.67	2	1	1	17	323.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.65	9.54	-3.01	1	1	0	12	322.26	3	↓ MOL2 SDF SMILES Flexibase

35503142

Analogs

35503144

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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)	5.91	10.64	-41.57	2	1	1	17	412.17	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	9.79	-2.82	1	1	0	12	411.162	3	↓ MOL2 SDF SMILES Flexibase

35503144

Analogs

35503142

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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)	5.91	10.54	-41.37	2	1	1	17	412.17	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	9.69	-3.08	1	1	0	12	411.162	3	↓ MOL2 SDF SMILES Flexibase

37379287

Analogs

42890735
42890739

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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)	5.28	8.65	-48.43	3	1	1	28	309.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	8.32	-3.92	2	1	0	26	308.233	2	↓ MOL2 SDF SMILES Flexibase

37379289

Analogs

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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)	5.28	8.68	-48.14	3	1	1	28	309.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	8.34	-3.66	2	1	0	26	308.233	2	↓ MOL2 SDF SMILES Flexibase

37380213

Analogs

42890743
42890747

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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)	5.54	8.79	-48.07	3	1	1	28	398.143	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	8.47	-3.63	2	1	0	26	397.135	2	↓ MOL2 SDF SMILES Flexibase

37380216

Analogs

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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)	5.54	8.84	-47.7	3	1	1	28	398.143	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	8.5	-3.96	2	1	0	26	397.135	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17514
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 = 17514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17514&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": "17514"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results