ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67125704

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.61	6.24	-13.4	1	6	0	72	319.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.65	-38.27	2	6	1	73	320.413	5	↓ MOL2 SDF SMILES Flexibase

67125705

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)	1.61	6.23	-14.97	1	6	0	72	319.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.64	-39.38	2	6	1	73	320.413	5	↓ MOL2 SDF SMILES Flexibase

69898512

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.17	7.22	-11.68	1	6	0	72	333.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.39	-38.5	2	6	1	73	334.44	5	↓ MOL2 SDF SMILES Flexibase

69898514

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.17	7.32	-12.58	1	6	0	72	333.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.48	-38.05	2	6	1	73	334.44	5	↓ MOL2 SDF SMILES Flexibase

37817105

Analogs

36778363
36778364
19412873

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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)	1.25	6.07	-39.26	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.84	-8.36	1	4	0	45	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.8	-96.65	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37817106

Analogs

36778363
36778364
19412873

Draw Identity 99% 90% 80% 70%

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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)	1.25	5.82	-42.17	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.63	-7.72	1	4	0	45	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	7.05	-98.71	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

37824751

Analogs

36778363
36778364

Draw Identity 99% 90% 80% 70%

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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)	0.56	4.71	-40	2	5	1	59	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.86	-8.35	1	5	0	54	277.368	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.56	-79.4	3	5	2	60	279.384	6	↓ MOL2 SDF SMILES Flexibase

37824752

Analogs

36778363
36778364

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.56	4.96	-34.63	2	5	1	59	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.78	-10.42	1	5	0	54	277.368	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.46	-82.78	3	5	2	60	279.384	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 200569
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 = 200569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=200569&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": "200569"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results