ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53344729

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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)	2.30	7.4	-93.87	3	3	2	24	263.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.13	-41.02	2	3	1	23	262.421	7	↓ MOL2 SDF SMILES Flexibase

53375116

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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	4.92	-43.28	2	3	1	23	302.364	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.17	-125.69	3	3	2	24	303.372	7	↓ MOL2 SDF SMILES Flexibase

53382742

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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	7.17	-91.97	3	3	2	24	263.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.94	-40.97	2	3	1	23	262.421	6	↓ MOL2 SDF SMILES Flexibase

53442422

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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)	2.60	7.39	-91.53	3	3	2	24	277.456	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.25	-40.69	2	3	1	23	276.448	6	↓ MOL2 SDF SMILES Flexibase

59514597

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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)	1.94	3.79	-100.5	4	4	2	45	330.27	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	1.42	-48.2	3	4	1	43	329.262	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	2.18	-60.49	2	4	0	46	328.254	5	↓ MOL2 SDF SMILES Flexibase

69516946

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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)	1.74	5.74	-42.29	2	5	1	40	345.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.4	-8.28	1	5	0	39	344.503	9	↓ MOL2 SDF SMILES Flexibase

69516949

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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)	1.74	5.68	-41.94	2	5	1	40	345.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.34	-8.07	1	5	0	39	344.503	9	↓ MOL2 SDF SMILES Flexibase

55075405

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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)	2.63	7.76	-92.48	3	3	2	24	277.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.83	-40.53	2	3	1	23	276.448	7	↓ MOL2 SDF SMILES Flexibase

55075408

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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)	2.63	7.76	-92.35	3	3	2	24	277.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.85	-40.51	2	3	1	23	276.448	7	↓ MOL2 SDF SMILES Flexibase

55076018

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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)	2.54	8.09	-94.31	3	3	2	24	277.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.11	-40.81	2	3	1	23	276.448	7	↓ MOL2 SDF SMILES Flexibase

69680905

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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)	1.19	5.2	-51.01	2	5	1	49	306.43	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	7.43	-135.43	3	5	2	51	307.438	7	↓ MOL2 SDF SMILES Flexibase

69680931

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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)	0.70	4.51	-54.61	2	6	1	59	336.456	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	6.71	-138.32	3	6	2	60	337.464	9	↓ MOL2 SDF SMILES Flexibase

69680953

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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)	1.57	5.87	-52.89	2	5	1	49	320.457	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	8.06	-137.68	3	5	2	51	321.465	7	↓ MOL2 SDF SMILES Flexibase

65494834

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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)	2.79	9.87	-90.43	2	3	2	12	291.483	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.9	-36.5	1	3	1	11	290.475	7	↓ MOL2 SDF SMILES Flexibase

65526741

Analogs

45689624
45689626
45689629
45689631
45690127

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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)	3.20	8.5	-89.01	3	3	2	24	291.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.13	-35.8	2	3	1	23	290.475	5	↓ MOL2 SDF SMILES Flexibase

65526744

Analogs

45689624
45689626
45689629
45689631
45690127

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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)	3.20	8.81	-90.21	3	3	2	24	291.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.44	-32.78	2	3	1	23	290.475	5	↓ MOL2 SDF SMILES Flexibase

69947194

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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)	1.18	9.09	-92.45	2	5	1	52	306.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	6.82	-69.66	1	5	0	51	305.422	8	↓ MOL2 SDF SMILES Flexibase

70092610

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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)	1.36	6.59	-99.74	3	4	2	48	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.52	-40.02	2	4	1	47	273.404	5	↓ MOL2 SDF SMILES Flexibase

70092611

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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)	1.36	6.59	-100.3	3	4	2	48	274.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.5	-40.88	2	4	1	47	273.404	5	↓ MOL2 SDF SMILES Flexibase

48797297

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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)	1.91	3.86	-95.1	4	4	2	45	330.27	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	2.25	-32.52	2	4	0	46	328.254	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	1.5	-43.36	3	4	1	43	329.262	5	↓ MOL2 SDF SMILES Flexibase

37233317

Analogs

45691998
45692000

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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)	2.48	7.5	-93.24	3	3	2	24	299.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4	-2.54	1	3	0	19	297.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.74	-28.98	2	3	1	20	298.401	5	↓ MOL2 SDF SMILES Flexibase

37240421

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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)	3.87	6.87	-40.9	2	3	1	23	402.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.7	-31.25	2	3	1	20	402.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	9.23	-97.42	3	3	2	24	403.352	5	↓ MOL2 SDF SMILES Flexibase

37240422

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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)	3.87	6.76	-40.7	2	3	1	23	402.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.68	-31.25	2	3	1	20	402.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	9.11	-99.18	3	3	2	24	403.352	5	↓ MOL2 SDF SMILES Flexibase

37240455

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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)	3.21	6.32	-36.24	2	3	1	23	290.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.25	-29.15	2	3	1	20	290.475	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.68	-93.96	3	3	2	24	291.483	5	↓ MOL2 SDF SMILES Flexibase

37240458

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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)	3.21	6.45	-36.52	2	3	1	23	290.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.25	-29.27	2	3	1	20	290.475	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.8	-92.12	3	3	2	24	291.483	5	↓ MOL2 SDF SMILES Flexibase

41653427

Analogs

19842354
19471776
19471777

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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)	3.52	7.74	-97.66	3	3	2	24	407.194	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	5.36	-44.34	2	3	1	23	406.186	5	↓ MOL2 SDF SMILES Flexibase

41653433

Analogs

19842354
19471776
19471777

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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)	3.52	7.72	-96.76	3	3	2	24	407.194	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	5.35	-44.01	2	3	1	23	406.186	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47999
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 = 47999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47999&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": "47999"        

    });
</script>

ZINC 12

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