ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11535763

Analogs

11535764
11535765
36754432
42162961

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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)	1.99	9.99	-35.64	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.45	-91.56	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

11535764

Analogs

11535765
36754432
42162961
11535763

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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)	1.99	10.36	-36.61	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.77	-91.29	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

11535765

Analogs

36754432
42162961
11535763

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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)	1.99	10.01	-37.27	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.5	-90.66	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

36754432

Analogs

44513464
12618410
11535763

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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)	-0.31	4.62	-51.48	3	5	1	61	232.311	2	↓ MOL2 SDF SMILES Flexibase

62844255

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)	0.68	10.1	-68.1	1	6	0	75	274.324	3	↓ MOL2 SDF SMILES Flexibase

62846510

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	10.92	-66.11	1	6	0	75	288.351	4	↓ MOL2 SDF SMILES Flexibase

62876314

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)	0.68	10.29	-55.58	1	6	0	75	274.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	8.45	-59.9	0	6	-1	74	273.316	3	↓ MOL2 SDF SMILES Flexibase

62876315

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)	0.68	10.61	-52.09	1	6	0	75	274.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	8.74	-56.31	0	6	-1	74	273.316	3	↓ MOL2 SDF SMILES Flexibase

62877439

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	11.18	-40.35	1	6	0	75	288.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	9.59	-55.57	0	6	-1	74	287.343	4	↓ MOL2 SDF SMILES Flexibase

62877440

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	11.08	-50.83	1	6	0	75	288.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	9.21	-55.45	0	6	-1	74	287.343	4	↓ MOL2 SDF SMILES Flexibase

54917940

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	5.92	-40.88	2	5	1	55	233.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	3.69	-15.99	1	5	0	54	232.287	2	↓ MOL2 SDF SMILES Flexibase

54917941

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	6.27	-40.64	2	5	1	55	233.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	4.02	-14.83	1	5	0	54	232.287	2	↓ MOL2 SDF SMILES Flexibase

54917943

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)	0.56	6.55	-43.99	2	5	1	55	247.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.35	-17.07	1	5	0	54	246.314	3	↓ MOL2 SDF SMILES Flexibase

54917944

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)	0.56	6.91	-43.28	2	5	1	55	247.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.67	-15.8	1	5	0	54	246.314	3	↓ MOL2 SDF SMILES Flexibase

54917952

Analogs

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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)	1.05	10.27	-49.29	1	6	1	61	275.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	8.01	-17.67	0	6	0	60	274.324	4	↓ MOL2 SDF SMILES Flexibase

54917978

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)	-0.56	5.93	-44.55	2	5	1	55	233.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	3.72	-17.19	1	5	0	54	232.287	2	↓ MOL2 SDF SMILES Flexibase

70188268

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)	0.45	7.9	-100.63	4	5	2	62	261.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	5.68	-55.14	3	5	1	61	260.365	4	↓ MOL2 SDF SMILES Flexibase

70188376

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)	1.11	9.4	-100.52	4	5	2	62	289.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	7.15	-54.91	3	5	1	61	288.419	4	↓ MOL2 SDF SMILES Flexibase

70189759

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)	1.43	9.78	-96.67	3	5	2	51	275.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	7.55	-50.37	2	5	1	50	274.392	5	↓ MOL2 SDF SMILES Flexibase

70193648

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)	1.37	7.99	-41.45	2	5	1	50	274.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	9.59	-105.58	3	5	2	51	275.4	5	↓ MOL2 SDF SMILES Flexibase

70193651

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)	1.37	7.8	-55.19	2	5	1	50	274.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	9.95	-112.01	3	5	2	51	275.4	5	↓ MOL2 SDF SMILES Flexibase

41639662

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)	0.35	5.76	-51.33	3	5	1	61	260.365	2	↓ MOL2 SDF SMILES Flexibase

41665763

Analogs

48576733
48576736
48576739
26511678
26511682

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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)	0.35	5.43	-52.84	3	5	1	61	260.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.33	-39.17	3	5	1	61	260.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.65	-118.12	4	5	2	62	261.373	2	↓ MOL2 SDF SMILES Flexibase

41665769

Analogs

48576733
48576736
48576739
26511678
26511682

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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)	0.35	5.76	-55.34	3	5	1	61	260.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.68	-38.69	3	5	1	61	260.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	8.01	-120.83	4	5	2	62	261.373	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40470
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 = 40470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40470&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": "40470"        

    });
</script>

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