ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

60022009

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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)	3.02	7.15	-11.08	1	5	0	39	350.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.36	-60.89	2	5	1	40	351.474	4	↓ MOL2 SDF SMILES Flexibase

60022010

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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)	3.02	7.3	-11.8	1	5	0	39	350.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.52	-56.9	2	5	1	40	351.474	4	↓ MOL2 SDF SMILES Flexibase

60022145

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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)	2.65	6.74	-11.41	1	5	0	39	336.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.97	-60.04	2	5	1	40	337.447	4	↓ MOL2 SDF SMILES Flexibase

60022438

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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)	2.35	7.31	-12	1	5	0	39	364.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	9.52	-57.22	2	5	1	40	365.501	4	↓ MOL2 SDF SMILES Flexibase

60022555

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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)	3.52	8.15	-10.97	1	5	0	39	364.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.36	-61.47	2	5	1	40	365.501	5	↓ MOL2 SDF SMILES Flexibase

60022556

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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)	3.52	8.19	-11.51	1	5	0	39	364.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.41	-57.21	2	5	1	40	365.501	5	↓ MOL2 SDF SMILES Flexibase

60022642

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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)	4.08	8.92	-10.84	1	5	0	39	378.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	11.13	-61.96	2	5	1	40	379.528	6	↓ MOL2 SDF SMILES Flexibase

60022643

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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)	4.08	8.95	-11.87	1	5	0	39	378.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	11.16	-58.21	2	5	1	40	379.528	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197402
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 = 197402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197402&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": "197402"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results