ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53421294

Analogs

42895660
42895662
42895665

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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)	3.33	8.68	-35.44	1	3	1	23	264.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.31	-5.74	0	3	0	22	263.381	6	↓ MOL2 SDF SMILES Flexibase

53421296

Analogs

42895660
42895662
42895665

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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)	3.33	8.93	-33.95	1	3	1	23	264.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.59	-4.71	0	3	0	22	263.381	6	↓ MOL2 SDF SMILES Flexibase

52507403

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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)	2.41	7.97	-94.93	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.55	-35.79	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

52507406

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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)	2.41	8.19	-98.07	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.81	-36.64	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

52507408

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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)	2.44	7.9	-84.08	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.48	-39.21	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

52507409

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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)	2.44	8.16	-84.96	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.82	-39.78	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

52507411

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)	2.46	7.9	-82.8	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.48	-41.2	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

52507413

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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)	2.46	8.16	-82.23	3	4	2	40	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.82	-40.56	2	4	1	38	293.431	8	↓ MOL2 SDF SMILES Flexibase

48946775

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)	1.98	5.86	-35.54	3	4	1	49	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	3.45	-6.39	2	4	0	48	264.369	6	↓ MOL2 SDF SMILES Flexibase

48946776

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)	1.98	6.14	-33.66	3	4	1	49	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	3.83	-5.13	2	4	0	48	264.369	6	↓ MOL2 SDF SMILES Flexibase

48946783

Analogs

43423989
43423990

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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)	2.34	6	-35.78	3	4	1	49	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	3.63	-5.06	2	4	0	48	264.369	6	↓ MOL2 SDF SMILES Flexibase

48946784

Analogs

43423989
43423990

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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)	2.34	6.26	-34.95	3	4	1	49	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	3.96	-4.69	2	4	0	48	264.369	6	↓ MOL2 SDF SMILES Flexibase

48946925

Analogs

43424279
43424280

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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)	2.04	6.1	-100.09	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.72	-40.44	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48946926

Analogs

43424279
43424280

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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)	2.04	6.15	-98.69	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.71	-37.89	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48946927

Analogs

43424271
43424272
43424375
43424376

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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)	2.06	6.04	-90.03	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	3.67	-44.35	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48946928

Analogs

43424271
43424272
43424375
43424376

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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)	2.06	6.09	-89.83	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	3.65	-44.33	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48946935

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)	1.89	6.81	-86.91	4	4	2	51	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.4	-47.99	3	4	1	49	293.431	8	↓ MOL2 SDF SMILES Flexibase

48946936

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)	1.89	7.09	-85.94	4	4	2	51	294.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.78	-46.89	3	4	1	49	293.431	8	↓ MOL2 SDF SMILES Flexibase

48946937

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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)	2.09	6.04	-88.68	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	3.67	-47.1	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48946938

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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)	2.09	6.31	-86.99	4	4	2	51	280.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4	-45.89	3	4	1	49	279.404	7	↓ MOL2 SDF SMILES Flexibase

48947905

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)	2.87	9.17	-41.66	1	4	1	47	289.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	6.75	-11.44	0	4	0	45	288.391	7	↓ MOL2 SDF SMILES Flexibase

48947907

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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)	2.87	9.44	-39.75	1	4	1	47	289.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.13	-10.32	0	4	0	45	288.391	7	↓ MOL2 SDF SMILES Flexibase

48948014

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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)	2.66	7.56	-34.61	3	4	1	49	309.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.1	-11.52	2	4	0	48	308.447	7	↓ MOL2 SDF SMILES Flexibase

48948016

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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)	2.66	7.86	-32.74	3	4	1	49	309.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.57	-13.6	2	4	0	48	308.447	7	↓ MOL2 SDF SMILES Flexibase

48948018

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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)	2.68	7.22	-46.87	3	4	1	49	309.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	4.8	-17.19	2	4	0	48	308.447	7	↓ MOL2 SDF SMILES Flexibase

48948020

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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)	2.68	7.49	-43.9	3	4	1	49	309.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.18	-15.37	2	4	0	48	308.447	7	↓ MOL2 SDF SMILES Flexibase

48948240

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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)	1.29	5.88	-79.37	5	5	2	75	293.411	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.46	-33.8	4	5	1	73	292.403	7	↓ MOL2 SDF SMILES Flexibase

48948536

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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)	2.81	8.55	-74.93	1	5	0	63	293.363	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.15	-51.36	0	5	-1	62	292.355	7	↓ MOL2 SDF SMILES Flexibase

48948538

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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)	2.81	8.82	-72.46	1	5	0	63	293.363	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.51	-49.86	0	5	-1	62	292.355	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 58048
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 = 58048 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=58048&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": "58048"        

    });
</script>

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