ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37816314

Analogs

37007334
37007333
37007332

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)	3.02	7.3	-52.48	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.14	-8.74	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37816315

Analogs

37007334
37007333
37007332

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)	3.02	7.29	-41.23	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.77	-8.87	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37816316

Analogs

37007334
37007333
37007332

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)	3.02	6.96	-41.29	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.17	-9.19	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37816317

Analogs

37007334
37007333
37007332

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)	3.02	7.64	-53.21	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.8	-8.56	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37817270

Analogs

49092530
49092533
36620521
36620522

Draw Identity 99% 90% 80% 70%

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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)	2.99	7.29	-51.92	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.12	-8.77	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37817271

Analogs

49092530
49092533
36620521
36620522

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)	2.99	7.28	-41.29	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.77	-8.96	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37817272

Analogs

49092530
49092533
36620521
36620522

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)	2.99	6.84	-41.74	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.05	-8.81	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37817273

Analogs

49092530
49092533
36620521
36620522

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)	2.99	7.54	-52.05	3	3	1	48	293.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.7	-8.45	2	3	0	46	292.81	3	↓ MOL2 SDF SMILES Flexibase

37817384

Analogs

36136508
36136507
36136510

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	2.76	6.95	-39.78	3	3	1	48	273.4	3	↓ MOL2 SDF SMILES Flexibase

37817385

Analogs

36136508
36136507
36136510

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)	2.76	7.28	-48.88	3	3	1	48	273.4	3	↓ MOL2 SDF SMILES Flexibase

37817386

Analogs

36136508
36136507
36136510

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)	2.76	7.61	-49.03	3	3	1	48	273.4	3	↓ MOL2 SDF SMILES Flexibase

37817387

Analogs

36136508
36136507
36136510

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)	2.76	7.32	-39.75	3	3	1	48	273.4	3	↓ MOL2 SDF SMILES Flexibase

37817498

Analogs

48374357
48374358
48374359
48374360
48374469

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)	3.15	7.4	-52.48	3	3	1	48	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.25	-8.69	2	3	0	46	337.261	3	↓ MOL2 SDF SMILES Flexibase

37817499

Analogs

48374357
48374358
48374359
48374360
48374469

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)	3.15	7.4	-41.15	3	3	1	48	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.88	-8.84	2	3	0	46	337.261	3	↓ MOL2 SDF SMILES Flexibase

37817500

Analogs

48374357
48374358
48374359
48374360
48374469

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)	3.15	7.07	-41.28	3	3	1	48	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.26	-9.13	2	3	0	46	337.261	3	↓ MOL2 SDF SMILES Flexibase

37817501

Analogs

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)	3.15	7.75	-53.19	3	3	1	48	338.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.91	-8.5	2	3	0	46	337.261	3	↓ MOL2 SDF SMILES Flexibase

37821825

Analogs

57304921
57304926

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)	3.65	7.76	-54.02	3	3	1	48	328.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.6	-8.81	2	3	0	46	327.255	3	↓ MOL2 SDF SMILES Flexibase

37821826

Analogs

57304921
57304926

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)	3.65	7.75	-42.47	3	3	1	48	328.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.23	-8.83	2	3	0	46	327.255	3	↓ MOL2 SDF SMILES Flexibase

37821827

Analogs

57304921
57304926

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)	3.65	7.42	-42.48	3	3	1	48	328.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.62	-9.3	2	3	0	46	327.255	3	↓ MOL2 SDF SMILES Flexibase

37821828

Analogs

57304921
57304926

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	3.65	8.1	-54.66	3	3	1	48	328.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.26	-8.45	2	3	0	46	327.255	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 577413
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 = 577413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=577413&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": "577413"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results