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

19999005

Analogs

37803449
37822745

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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)	0.92	2.25	-57.25	4	4	1	70	234.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.89	-7.09	3	4	0	68	233.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	2.69	-110.62	5	4	2	71	235.331	3	↓ MOL2 SDF SMILES Flexibase

12536488

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)	2.22	3.58	-8.26	1	4	0	51	248.326	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	4.3	-38.21	2	4	1	52	249.334	4	↓ MOL2 SDF SMILES Flexibase

37822692

Analogs

36776780

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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)	1.54	5.16	-49.69	3	4	1	61	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.87	-7.56	2	4	0	59	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.62	-90.28	4	4	2	62	263.385	4	↓ MOL2 SDF SMILES Flexibase

37822739

Analogs

36776780

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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)	0.33	5.15	-52.57	3	4	1	61	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	5.61	-90.11	4	4	2	62	263.385	4	↓ MOL2 SDF SMILES Flexibase

37823905

Analogs

35693555
35693557

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)	1.72	4.5	-53.64	3	4	1	61	262.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	4.3	-9.74	2	4	0	59	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.96	-101.97	4	4	2	62	263.385	3	↓ MOL2 SDF SMILES Flexibase

37823906

Analogs

35693555
35693557

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)	1.72	4.22	-54.27	3	4	1	61	262.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.96	-9.24	2	4	0	59	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	4.67	-96.16	4	4	2	62	263.385	3	↓ MOL2 SDF SMILES Flexibase

37823993

Analogs

6715517
6715518

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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)	0.51	4.26	-42.95	3	4	1	61	262.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	4.72	-92.17	4	4	2	62	263.385	3	↓ MOL2 SDF SMILES Flexibase

37823994

Analogs

6715517
6715518

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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)	0.51	4.17	-56.97	3	4	1	61	262.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	4.63	-104.17	4	4	2	62	263.385	3	↓ MOL2 SDF SMILES Flexibase

37835439

Analogs

36776285
36776287
36776288
36776290

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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)	1.55	8.21	-58.85	0	5	-1	73	289.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.73	-12.01	1	5	0	71	290.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.19	-39.72	2	5	1	72	291.371	5	↓ MOL2 SDF SMILES Flexibase

37835440

Analogs

36776285
36776287
36776288
36776290

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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)	1.55	9.02	-60.36	0	5	-1	73	289.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.92	-13.03	1	5	0	71	290.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.37	-36.33	2	5	1	72	291.371	5	↓ MOL2 SDF SMILES Flexibase

37835441

Analogs

36776285
36776287
36776288
36776290

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)	1.55	8.4	-62.4	0	5	-1	73	289.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.89	-12.35	1	5	0	71	290.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.35	-40.09	2	5	1	72	291.371	5	↓ MOL2 SDF SMILES Flexibase

37835442

Analogs

36776285
36776287
36776288
36776290

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)	1.55	8.78	-59.19	0	5	-1	73	289.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	6.7	-12.9	1	5	0	71	290.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.15	-35.83	2	5	1	72	291.371	5	↓ MOL2 SDF SMILES Flexibase

37835691

Analogs

17007549
17007552
17007558

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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)	1.73	7.48	-59.5	0	5	-1	73	289.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	7.94	-80.98	1	5	0	75	290.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	6.55	-43.46	2	5	1	72	291.371	4	↓ MOL2 SDF SMILES Flexibase

37835692

Analogs

17007549
17007552
17007558

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)	1.73	7.21	-59.15	0	5	-1	73	289.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	7.68	-86.04	1	5	0	75	290.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	6.35	-48.05	2	5	1	72	291.371	4	↓ MOL2 SDF SMILES Flexibase

37835693

Analogs

17007549
17007552
17007558

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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)	1.73	9.12	-61.19	0	5	-1	73	289.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	9.57	-71.07	1	5	0	75	290.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	7.55	-39.77	2	5	1	72	291.371	4	↓ MOL2 SDF SMILES Flexibase

37835694

Analogs

17007549
17007552
17007558

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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)	1.73	8.39	-60.35	0	5	-1	73	289.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	8.85	-79.69	1	5	0	75	290.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	6.83	-43.96	2	5	1	72	291.371	4	↓ MOL2 SDF SMILES Flexibase

42049328

Analogs

42049330
6715517
6715518

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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)	3.90	8.59	-7.8	1	3	0	42	288.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	9.05	-40.59	2	3	1	43	289.443	6	↓ MOL2 SDF SMILES Flexibase

42049330

Analogs

42049328
6715517
6715518

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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)	3.90	8.74	-8.05	1	3	0	42	288.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	9.19	-41.38	2	3	1	43	289.443	6	↓ MOL2 SDF SMILES Flexibase

67997681

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)	1.21	4.83	-15.87	2	5	0	71	289.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.29	-49.86	3	5	1	72	290.387	4	↓ MOL2 SDF SMILES Flexibase

67997682

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)	1.21	4.84	-17.07	2	5	0	71	289.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.3	-48.6	3	5	1	72	290.387	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59304
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 = 59304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59304&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": "59304"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results