ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37087209

Analogs

35274181
35274184

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)	1.04	6.54	-36.02	2	4	1	47	291.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.49	-9.72	1	4	0	43	290.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.7	-91.97	3	4	2	49	292.452	3	↓ MOL2 SDF SMILES Flexibase

37087210

Analogs

35274181
35274184

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)	1.04	5.72	-35.55	2	4	1	47	291.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.15	-8.49	1	4	0	43	290.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	5.89	-92.7	3	4	2	49	292.452	3	↓ MOL2 SDF SMILES Flexibase

37087211

Analogs

35274181
35274184

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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)	1.04	5.72	-35.6	2	4	1	47	291.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.18	-9.41	1	4	0	43	290.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	5.88	-92.72	3	4	2	49	292.452	3	↓ MOL2 SDF SMILES Flexibase

37087212

Analogs

35274181
35274184

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)	1.04	6.53	-35.94	2	4	1	47	291.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.49	-9.77	1	4	0	43	290.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.69	-91.95	3	4	2	49	292.452	3	↓ MOL2 SDF SMILES Flexibase

37087402

Analogs

35274181
35274184

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)	0.82	5.9	-35.49	2	4	1	47	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	6.06	-91.14	3	4	2	49	278.425	3	↓ MOL2 SDF SMILES Flexibase

37087403

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)	0.82	5.09	-34.61	2	4	1	47	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.26	-91.98	3	4	2	49	278.425	3	↓ MOL2 SDF SMILES Flexibase

37087404

Analogs

35274181
35274184

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)	0.82	5.09	-34.58	2	4	1	47	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.25	-91.94	3	4	2	49	278.425	3	↓ MOL2 SDF SMILES Flexibase

37087405

Analogs

35274181
35274184

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)	0.82	5.9	-35.48	2	4	1	47	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	6.06	-91.13	3	4	2	49	278.425	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 141669
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 = 141669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=141669&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": "141669"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results