ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36754175

Analogs

37802590
37802591

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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)	-1.77	-1.47	-55.2	3	7	1	89	305.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.77	0.71	-121.07	4	7	2	90	306.432	3	↓ MOL2 SDF SMILES Flexibase

36754509

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)	-1.79	0.9	-51.14	3	6	1	71	269.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.79	3.14	-116.25	4	6	2	73	270.377	2	↓ MOL2 SDF SMILES Flexibase

62844433

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)	-0.15	7.64	-116.26	2	6	1	69	284.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	3.12	-55.91	0	6	-1	67	282.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	5.28	-65.25	1	6	0	68	283.372	3	↓ MOL2 SDF SMILES Flexibase

62846721

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)	0.18	8.12	-115.64	2	6	1	69	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	3.6	-55.42	0	6	-1	67	296.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	5.78	-64.68	1	6	0	68	297.399	4	↓ MOL2 SDF SMILES Flexibase

62876878

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)	-0.15	7.83	-95.75	2	6	1	69	284.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	3.69	-47.82	0	6	-1	67	282.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	5.48	-47.29	1	6	0	68	283.372	3	↓ MOL2 SDF SMILES Flexibase

62876879

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)	-0.15	7.82	-94.89	2	6	1	69	284.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	3.7	-47.45	0	6	-1	67	282.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	5.48	-46.57	1	6	0	68	283.372	3	↓ MOL2 SDF SMILES Flexibase

62877693

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)	0.18	8.37	-91.03	2	6	1	69	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	4.51	-54.51	0	6	-1	67	296.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	6.01	-44.44	1	6	0	68	297.399	4	↓ MOL2 SDF SMILES Flexibase

62877694

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)	0.18	8.43	-88.83	2	6	1	69	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	4.5	-56.64	0	6	-1	67	296.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	6.07	-45.28	1	6	0	68	297.399	4	↓ MOL2 SDF SMILES Flexibase

62954004

Analogs

44513255
44513628
44651227
44651228

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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	5.99	-99.99	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	2.52	-7.51	1	4	0	36	253.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.7	-37.76	2	4	1	37	254.398	3	↓ MOL2 SDF SMILES Flexibase

69566129

Analogs

44513255
44513628
44513699
42394049

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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	7.86	-104.7	2	6	2	49	312.458	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	5.68	-44.94	1	6	1	48	311.45	4	↓ MOL2 SDF SMILES Flexibase

70188353

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)	-1.02	4.52	-105.41	4	6	2	73	298.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	2.34	-53.38	3	6	1	71	297.423	4	↓ MOL2 SDF SMILES Flexibase

70188578

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)	-0.38	5.46	-162.66	5	5	3	57	271.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.94	-48.81	3	5	1	54	269.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	3.11	-98.4	4	5	2	56	270.421	4	↓ MOL2 SDF SMILES Flexibase

67457441

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	1.88	10.3	-97.3	2	7	2	59	384.565	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	8.13	-43.01	1	7	1	58	383.557	7	↓ MOL2 SDF SMILES Flexibase

70190016

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)	0.60	7.32	-158.88	4	5	3	46	285.456	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.8	-44.05	2	5	1	43	283.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.97	-94.41	3	5	2	45	284.448	5	↓ MOL2 SDF SMILES Flexibase

70193239

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)	0.54	5.71	-102.5	3	5	2	45	284.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	3.35	-45.47	2	5	1	43	283.44	5	↓ MOL2 SDF SMILES Flexibase

70193240

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)	0.54	5.11	-100.13	3	5	2	45	284.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	2.76	-50.19	2	5	1	43	283.44	5	↓ MOL2 SDF SMILES Flexibase

48972208

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)	-1.13	1.48	-50.74	3	6	1	66	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.13	-0.7	-16.88	2	6	0	65	268.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.13	0.59	-58.03	3	6	1	69	269.369	3	↓ MOL2 SDF SMILES Flexibase

42429029

Analogs

44413006
44413008
44413010
44413011

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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)	-0.85	0.6	-26.96	4	6	1	80	283.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.85	-1.01	-9.93	3	6	0	79	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	1.91	-88.47	5	6	2	84	284.404	3	↓ MOL2 SDF SMILES Flexibase

42429030

Analogs

44413006
44413008
44413010
44413011

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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)	-0.85	0.45	-38.74	4	6	1	80	283.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.85	-1.54	-14.62	3	6	0	79	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	1.78	-98.77	5	6	2	84	284.404	3	↓ MOL2 SDF SMILES Flexibase

42429031

Analogs

44413006
44413008
44413010
44413011

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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)	-0.85	0.42	-40.96	4	6	1	80	283.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.85	-1.71	-14.58	3	6	0	79	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	1.73	-100.18	5	6	2	84	284.404	3	↓ MOL2 SDF SMILES Flexibase

42429032

Analogs

44413006
44413008
44413010
44413011

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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)	-0.85	0.63	-35.25	4	6	1	80	283.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.85	-0.83	-14.73	3	6	0	79	282.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	1.94	-93.51	5	6	2	84	284.404	3	↓ MOL2 SDF SMILES Flexibase

42429037

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)	-1.05	0.69	-43.26	4	6	1	80	269.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.05	-1.48	-14.5	3	6	0	79	268.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	1.98	-103.13	5	6	2	84	270.377	4	↓ MOL2 SDF SMILES Flexibase

42429038

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)	-0.72	1.07	-39.37	4	6	1	80	283.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-1.3	-11.49	3	6	0	79	282.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.72	2.34	-99.99	5	6	2	84	284.404	4	↓ MOL2 SDF SMILES Flexibase

42429039

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)	-0.72	1.02	-36.6	4	6	1	80	283.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-1.13	-11.96	3	6	0	79	282.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.72	2.29	-99.84	5	6	2	84	284.404	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29502
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 = 29502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29502&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": "29502"        

    });
</script>

ZINC 12

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