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

37092778

Analogs

37819256
42541133
45767400
45767402
35766218

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)	0.72	4.08	-32.4	2	4	1	37	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.03	-7.31	1	4	0	36	239.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.37	-94.17	3	4	2	41	241.379	3	↓ MOL2 SDF SMILES Flexibase

37092779

Analogs

37819256
42541133
45767400
45767402
35766218

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)	0.72	4.09	-32.24	2	4	1	37	240.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.04	-7.21	1	4	0	36	239.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.36	-94.49	3	4	2	41	241.379	3	↓ MOL2 SDF SMILES Flexibase

37092780

Analogs

37806208
37819256
37822832
35766222

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)	0.39	3.99	-35.52	2	4	1	37	226.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.8	-7.18	1	4	0	36	225.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	5.29	-97.2	3	4	2	41	227.352	3	↓ MOL2 SDF SMILES Flexibase

55078150

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)	1.95	7.42	-96.25	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.34	-6.36	1	4	0	36	267.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.56	-39.88	2	4	1	40	268.425	5	↓ MOL2 SDF SMILES Flexibase

55078153

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)	1.95	7.42	-96.55	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.39	-6.32	1	4	0	36	267.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.61	-39.89	2	4	1	40	268.425	5	↓ MOL2 SDF SMILES Flexibase

41636778

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)	1.32	4.47	-47.66	3	6	1	69	283.396	4	↓ MOL2 SDF SMILES Flexibase

37299733

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)	0.06	3.87	-96.76	4	5	2	56	284.448	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	2.99	-37.58	3	5	1	54	283.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	1.52	-52.5	3	5	1	54	283.44	6	↓ MOL2 SDF SMILES Flexibase

37814588

Analogs

47236653
47967614
23105346

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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)	0.05	4.88	-50.31	2	6	1	66	284.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.68	-13.79	1	6	0	62	283.372	5	↓ MOL2 SDF SMILES Flexibase

37815174

Analogs

19687690

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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)	1.71	6.86	-46.15	2	5	1	57	296.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.66	-10.26	1	5	0	53	295.427	5	↓ MOL2 SDF SMILES Flexibase

37819256

Analogs

37092780
35766222
37092779
35766218
37092778

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)	0.09	6.17	-90.53	3	6	2	62	298.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	3.77	-47.21	2	6	1	60	297.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	4.96	-43.77	2	6	1	57	297.423	5	↓ MOL2 SDF SMILES Flexibase

37819430

Analogs

43140749
48575034

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)	0.25	5.05	-48.36	2	6	1	60	283.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	3.85	-12.26	1	6	0	56	282.388	3	↓ MOL2 SDF SMILES Flexibase

37819683

Analogs

48959261
48959273
19677418
19677420
19677181

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)	0.99	3.99	-51.88	2	6	1	74	318.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.78	-14.74	1	6	0	70	317.455	6	↓ MOL2 SDF SMILES Flexibase

37822832

Analogs

47550191
48575052
35766222
37092780

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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)	0.90	4.63	-43.03	2	4	1	40	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	3.41	-8.61	1	4	0	36	249.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	6.87	-101.13	3	4	2	41	251.374	4	↓ MOL2 SDF SMILES Flexibase

37825953

Analogs

47967614
35680826

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	0.60	4.31	-46.55	2	6	1	66	284.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	3.09	-11.91	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	6.44	-105.77	3	6	2	68	285.388	6	↓ MOL2 SDF SMILES Flexibase

42429044

Analogs

70975571

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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)	-0.88	0.62	-31.9	4	6	1	80	269.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.88	-1.36	-18.26	3	6	0	79	268.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	1.98	-98.03	5	6	2	84	270.377	5	↓ MOL2 SDF SMILES Flexibase

42429045

Analogs

42429046

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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)	-0.55	1.23	-36.41	4	6	1	80	283.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-1.19	-14.18	3	6	0	79	282.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	2.73	-94.94	5	6	2	84	284.404	5	↓ MOL2 SDF SMILES Flexibase

42429046

Analogs

42429045

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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)	-0.55	0.67	-31.18	4	6	1	80	283.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-1.56	-7.16	3	6	0	79	282.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	1.9	-90.85	5	6	2	84	284.404	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144671
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 = 144671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144671&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": "144671"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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