ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40333276

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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	3.54	-45.19	3	7	1	86	316.451	4	↓ MOL2 SDF SMILES Flexibase

40335889

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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)	-0.98	0.38	-45.83	4	8	1	106	318.423	5	↓ MOL2 SDF SMILES Flexibase

36137022

Analogs

37791399
37791401
37840096
37840921
37840923

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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)	0.80	3.95	-46.98	2	6	1	70	301.436	4	↓ MOL2 SDF SMILES Flexibase

53668588

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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)	1.70	4.34	-16.37	1	7	0	84	370.519	6	↓ MOL2 SDF SMILES Flexibase

53671928

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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)	1.17	5.59	-49.61	1	6	1	60	315.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.2	-10.28	0	6	0	58	314.455	5	↓ MOL2 SDF SMILES Flexibase

53671947

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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)	2.19	6.75	-47	1	6	1	60	363.935	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.17	-7.93	0	6	0	58	362.927	5	↓ MOL2 SDF SMILES Flexibase

14252452

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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	4.16	-49.28	2	6	1	68	315.463	5	↓ MOL2 SDF SMILES Flexibase

68902754

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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)	1.24	3.65	-46.33	2	6	1	68	301.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.42	-10.72	1	6	0	67	300.428	6	↓ MOL2 SDF SMILES Flexibase

40347341

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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)	-1.86	-2.61	-51.85	6	9	1	138	317.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.86	-4.82	-17.71	5	9	0	136	316.387	5	↓ MOL2 SDF SMILES Flexibase

40347765

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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)	-0.21	1.21	-46.15	4	7	1	94	288.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.21	-1.04	-11.5	3	7	0	93	287.389	4	↓ MOL2 SDF SMILES Flexibase

40347766

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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)	0.16	2.02	-45.56	4	7	1	94	302.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-0.24	-10.89	3	7	0	93	301.416	5	↓ MOL2 SDF SMILES Flexibase

40347767

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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)	0.66	2.77	-45.23	4	7	1	94	316.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.52	-10.56	3	7	0	93	315.443	6	↓ MOL2 SDF SMILES Flexibase

40347853

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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)	0.53	3.75	-47.58	3	7	1	86	316.451	5	↓ MOL2 SDF SMILES Flexibase

40348999

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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	1.93	-43.61	4	7	1	94	316.451	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	-0.2	-11.24	3	7	0	93	315.443	4	↓ MOL2 SDF SMILES Flexibase

48978896

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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)	-0.35	0.42	-16.73	1	8	0	94	302.356	4	↓ MOL2 SDF SMILES Flexibase

48978902

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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)	-0.41	-1.01	-16.64	2	8	0	104	288.329	4	↓ MOL2 SDF SMILES Flexibase

37250154

Analogs

37791399
37791401
37840923
37979865
37981239

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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	1.59	-45.61	3	6	1	79	273.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	-0.81	-9.14	2	6	0	78	272.374	3	↓ MOL2 SDF SMILES Flexibase

37730228

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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)	-1.17	-1.17	-111.5	6	7	2	107	289.405	4	↓ MOL2 SDF SMILES Flexibase

37730344

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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)	-0.64	-1.26	-51.45	4	6	1	91	245.328	3	↓ MOL2 SDF SMILES Flexibase

37730348

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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)	0.53	1.23	-56.01	3	6	1	83	327.352	5	↓ MOL2 SDF SMILES Flexibase

37730700

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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)	-0.39	0.12	-56.02	3	6	1	83	259.355	3	↓ MOL2 SDF SMILES Flexibase

37730702

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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)	-0.02	0.9	-52.94	3	6	1	83	273.382	4	↓ MOL2 SDF SMILES Flexibase

37730703

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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)	0.49	1.65	-53.19	3	6	1	83	287.409	5	↓ MOL2 SDF SMILES Flexibase

37730704

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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)	-1.66	-3.02	-62.7	5	8	1	126	302.38	5	↓ MOL2 SDF SMILES Flexibase

37840094

Analogs

38102206
40809400
48907445
37732433

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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)	0.65	3.17	-45.43	2	6	1	70	287.409	4	↓ MOL2 SDF SMILES Flexibase

37840096

Analogs

36192999
36300112
37387614
36137022

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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	3.53	-48.65	2	6	1	70	301.436	4	↓ MOL2 SDF SMILES Flexibase

37840920

Analogs

38102206
40809400
48907445
37840400
37732433

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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)	-0.65	0.5	-52.18	3	7	1	91	289.381	5	↓ MOL2 SDF SMILES Flexibase

37840921

Analogs

36300112
36137022
37387614

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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)	-0.21	1.49	-46.33	3	7	1	91	317.435	5	↓ MOL2 SDF SMILES Flexibase

37840923

Analogs

19685674
37250154
32120687
32120686

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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)	-0.43	0.19	-46.11	3	7	1	91	303.408	5	↓ MOL2 SDF SMILES Flexibase

37840929

Analogs

40826861
40826863
42375415
42375416
48742508

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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)	0.01	3.97	-105.88	3	7	2	75	317.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	1.49	-48.78	2	7	1	74	316.451	6	↓ MOL2 SDF SMILES Flexibase

49554418

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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)	0.29	1.94	-46.86	4	7	1	94	302.424	5	↓ MOL2 SDF SMILES Flexibase

49554421

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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)	0.66	2.81	-46.68	4	7	1	94	316.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15309
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 = 15309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15309&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": "15309"        

    });
</script>

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