ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40338346

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)	-0.51	0.23	-11.26	2	7	0	84	285.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	2.43	-44.78	3	7	1	86	286.381	3	↓ MOL2 SDF SMILES Flexibase

40338352

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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)	-0.13	1.1	-11.09	2	7	0	84	299.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	3.3	-44.61	3	7	1	86	300.408	4	↓ MOL2 SDF SMILES Flexibase

40338354

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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)	0.37	1.86	-10.72	2	7	0	84	313.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.06	-44.43	3	7	1	86	314.435	5	↓ MOL2 SDF SMILES Flexibase

49393777

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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)	0.91	2.39	-8.26	0	6	0	58	318.83	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.59	-42.78	1	6	1	60	319.838	3	↓ MOL2 SDF SMILES Flexibase

49393786

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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)	-0.11	1.21	-10.89	0	6	0	58	270.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	3.41	-44.97	1	6	1	60	271.366	3	↓ MOL2 SDF SMILES Flexibase

49393826

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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)	0.33	2.57	-10.61	0	6	0	58	298.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	4.76	-45.24	1	6	1	60	299.42	3	↓ MOL2 SDF SMILES Flexibase

37841000

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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)	-0.18	-0.1	-10.27	1	6	0	69	256.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	2.09	-44.87	2	6	1	70	257.339	3	↓ MOL2 SDF SMILES Flexibase

37841001

Analogs

36077001
36077003

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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)	0.26	1.35	-9.37	1	6	0	69	284.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	3.55	-44.63	2	6	1	70	285.393	3	↓ MOL2 SDF SMILES Flexibase

37841003

Analogs

21950093
36077003

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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)	0.04	0.29	-10.3	1	6	0	69	270.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	2.43	-45.23	2	6	1	70	271.366	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19556
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 = 19556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19556&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": "19556"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results