ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52812931

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)	0.85	3.2	-74.16	5	5	2	60	251.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	0.48	-6.04	3	5	0	57	249.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.85	-36.41	4	5	1	59	250.37	4	↓ MOL2 SDF SMILES Flexibase

52812997

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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)	0.73	3.46	-45.88	3	7	1	91	266.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.11	-7.41	2	7	0	86	265.317	5	↓ MOL2 SDF SMILES Flexibase

52928135

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)	0.60	5.1	-37.12	2	6	1	59	279.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.73	-6.9	1	6	0	58	278.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	5.45	-81.7	3	6	2	60	280.372	6	↓ MOL2 SDF SMILES Flexibase

54700646

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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)	0.93	4.31	-36.09	2	4	1	33	239.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	1.93	-4.99	1	4	0	31	238.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	4.67	-79.81	3	4	2	34	240.326	4	↓ MOL2 SDF SMILES Flexibase

54700732

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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	5.91	-34.82	2	4	1	33	281.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.51	-4.24	1	4	0	31	280.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.44	-79.69	3	4	2	34	282.407	5	↓ MOL2 SDF SMILES Flexibase

54700733

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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	6.76	-33.18	2	4	1	33	281.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.57	-3.58	1	4	0	31	280.391	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.45	-79.7	3	4	2	34	282.407	5	↓ MOL2 SDF SMILES Flexibase

54701002

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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)	0.34	2.1	-40.58	3	4	1	45	225.291	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	0.75	-5.07	2	4	0	40	224.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	2.46	-83.8	4	4	2	46	226.299	4	↓ MOL2 SDF SMILES Flexibase

69810645

Analogs

44682122
44682125
43412580

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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)	1.65	4.84	-37.58	2	4	1	33	253.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.48	-6.58	1	4	0	31	252.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.31	-77.59	3	4	2	34	254.353	4	↓ MOL2 SDF SMILES Flexibase

69810647

Analogs

44682122
44682125
43412580

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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)	1.65	4.79	-37.46	2	4	1	33	253.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.42	-6.48	1	4	0	31	252.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.27	-77.9	3	4	2	34	254.353	4	↓ MOL2 SDF SMILES Flexibase

40770380

Analogs

40770382

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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	7.69	-82.92	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	7.25	-33.12	2	4	1	33	277.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.81	-4.63	1	4	0	31	276.428	5	↓ MOL2 SDF SMILES Flexibase

40770382

Analogs

40770380

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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	6.59	-76.92	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	6.16	-35.55	2	4	1	33	277.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.98	-4.55	1	4	0	31	276.428	5	↓ MOL2 SDF SMILES Flexibase

40770416

Analogs

40770418

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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)	2.38	6.69	-77.69	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.9	-4.2	1	4	0	31	276.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.22	-89.2	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase

40770418

Analogs

40770416

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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)	2.38	6.86	-77.8	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	3.83	-3.85	1	4	0	31	276.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.2	-89.1	3	4	2	34	278.444	5	↓ MOL2 SDF SMILES Flexibase

42139398

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)	-0.78	-0.76	-38.67	6	7	1	102	279.368	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.78	-3.13	-9.87	5	7	0	101	278.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	-0.88	-34.87	6	7	1	102	279.368	5	↓ MOL2 SDF SMILES Flexibase

42430747

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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	2.75	-84.3	4	6	1	86	251.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	2.27	-70.65	3	6	0	85	250.302	5	↓ MOL2 SDF SMILES Flexibase

42430748

Analogs

54134729
19844697
19844723
19844630
19844939

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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)	-0.20	2.73	-86.46	4	6	1	86	251.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.91	-47.4	2	6	-1	80	249.294	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.27	-78.02	3	6	0	85	250.302	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22573
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 = 22573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22573&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": "22573"        

    });
</script>

ZINC 12

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SQL Query Was

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Embed Link to Results