ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

55149801

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)	3.23	7.95	-45.79	1	4	-1	69	373.292	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.97	-5.29	2	4	0	66	374.3	6	↓ MOL2 SDF SMILES Flexibase

49529798

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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)	3.28	8.83	-56.88	1	4	-1	69	308.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.72	-10.74	2	4	0	66	309.431	6	↓ MOL2 SDF SMILES Flexibase

49529799

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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)	3.28	8.7	-54.68	1	4	-1	69	308.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	6.72	-10.86	2	4	0	66	309.431	6	↓ MOL2 SDF SMILES Flexibase

37827681

Analogs

28901055
28901035

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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)	3.27	10.39	-58.92	0	4	-1	60	328.841	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.39	-12.81	1	4	0	58	329.849	5	↓ MOL2 SDF SMILES Flexibase

37828709

Analogs

28901135

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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)	2.84	10.15	-64.16	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.17	-15.54	1	4	0	58	309.431	5	↓ MOL2 SDF SMILES Flexibase

37828759

Analogs

35716804

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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)	2.84	10.55	-61.68	0	4	-1	60	308.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.38	-12.83	1	4	0	58	309.431	6	↓ MOL2 SDF SMILES Flexibase

37832422

Analogs

48641894
55149797

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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)	3.20	10.37	-62.74	0	4	-1	60	373.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.38	-14.75	1	4	0	58	374.3	5	↓ MOL2 SDF SMILES Flexibase

37835143

Analogs

35148527
35148528
35135288

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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)	3.03	9.93	-60.74	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.77	-13.38	1	4	0	58	309.431	5	↓ MOL2 SDF SMILES Flexibase

37835144

Analogs

35148527
35148528
35135288

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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)	3.03	9.93	-58.77	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.77	-13.43	1	4	0	58	309.431	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 404978
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 = 404978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=404978&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": "404978"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results