ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

22664374

Analogs

36643354
36643378
9151881

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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)	6.28	16.09	-49.93	1	5	1	55	472.634	9	↓ MOL2 SDF SMILES Flexibase

36637333

Analogs

36637343
36637824
36637841
36710267
36710287

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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)	5.77	14.27	-50.09	1	5	1	55	464.998	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.77	11.77	-10.31	0	5	0	54	463.99	7	↓ MOL2 SDF SMILES Flexibase

36637355

Analogs

36637363
36637877
36710365

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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)	5.90	14.37	-50.1	1	5	1	55	509.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.90	11.89	-10.24	0	5	0	54	508.441	7	↓ MOL2 SDF SMILES Flexibase

36637372

Analogs

36637390
36637705
36637902
36637926
12140782

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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)	6.01	15.17	-49.21	1	5	1	55	458.607	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	12.8	-11.7	0	5	0	54	457.599	8	↓ MOL2 SDF SMILES Flexibase

36637476

Analogs

36637485
36638082
17287593

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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)	5.75	14.28	-47.36	1	5	1	55	464.998	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.75	11.8	-12.72	0	5	0	54	463.99	7	↓ MOL2 SDF SMILES Flexibase

36637518

Analogs

36638133
10066067

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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)	4.74	13.04	-53.08	1	7	1	73	490.605	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	10.57	-13.06	0	7	0	72	489.597	9	↓ MOL2 SDF SMILES Flexibase

36637577

Analogs

36637589
36638196
12140896

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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)	5.92	15.12	-56.88	1	5	1	55	458.607	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	12.83	-15.42	0	5	0	54	457.599	7	↓ MOL2 SDF SMILES Flexibase

36637606

Analogs

36637622
36638231
36640341

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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)	5.92	15.23	-56.48	1	5	1	55	458.607	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	12.82	-14.98	0	5	0	54	457.599	7	↓ MOL2 SDF SMILES Flexibase

36637637

Analogs

36637652
36640378
36640408
36710435
36710455

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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)	5.92	15.06	-48.99	1	5	1	55	458.607	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	12.64	-12.54	0	5	0	54	457.599	7	↓ MOL2 SDF SMILES Flexibase

36637705

Analogs

36637724
36637902
36637278
36637372

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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)	6.29	15.86	-46.78	1	5	1	55	472.634	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.29	13.45	-11.64	0	5	0	54	471.626	9	↓ MOL2 SDF SMILES Flexibase

36637762

Analogs

36637774
36637313
10461118

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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)	6.28	15.39	-48.5	1	6	1	64	502.66	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.28	13.36	-11.84	0	6	0	63	501.652	11	↓ MOL2 SDF SMILES Flexibase

36637824

Analogs

36637333

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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)	6.52	15.72	-47.76	1	5	1	55	493.052	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.52	13.31	-9.87	0	5	0	54	492.044	9	↓ MOL2 SDF SMILES Flexibase

36637902

Analogs

36637372
12140782

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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)	6.76	16.61	-46.54	1	5	1	55	486.661	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.76	14.46	-11.35	0	5	0	54	485.653	10	↓ MOL2 SDF SMILES Flexibase

36638003

Analogs

36637451
10065813

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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)	6.25	15.65	-57.26	1	6	1	64	502.66	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.25	13.55	-18.33	0	6	0	63	501.652	11	↓ MOL2 SDF SMILES Flexibase

36638028

Analogs

36638044
36637467
9151870

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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)	5.98	15.28	-45.38	1	5	1	55	476.597	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	12.97	-13.6	0	5	0	54	475.589	9	↓ MOL2 SDF SMILES Flexibase

36638122

Analogs

36638133
10066067

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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)	5.49	14.41	-49.9	1	7	1	73	518.659	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.49	12.35	-12.77	0	7	0	72	517.651	11	↓ MOL2 SDF SMILES Flexibase

36638163

Analogs

36638172
9604075
10066109

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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)	5.90	14.67	-57.87	1	6	1	64	488.633	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.90	12.22	-17.09	0	6	0	63	487.625	10	↓ MOL2 SDF SMILES Flexibase

36638196

Analogs

36637577
12140896

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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)	6.67	16.65	-53.72	1	5	1	55	486.661	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	14.21	-15.15	0	5	0	54	485.653	9	↓ MOL2 SDF SMILES Flexibase

36638231

Analogs

36637606

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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)	6.67	16.81	-53.36	1	5	1	55	486.661	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	14.32	-14.75	0	5	0	54	485.653	9	↓ MOL2 SDF SMILES Flexibase

36640378

Analogs

36637637

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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)	6.67	16.48	-46.16	1	5	1	55	486.661	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.67	14.45	-11.87	0	5	0	54	485.653	9	↓ MOL2 SDF SMILES Flexibase

36640442

Analogs

36640468
36640470
36637675
10066235

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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)	6.28	15.14	-46.17	1	6	1	64	502.66	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.28	12.73	-14.31	0	6	0	63	501.652	10	↓ MOL2 SDF SMILES Flexibase

36643299

Analogs

36643314

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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)	6.04	15.18	-50.69	1	5	1	55	479.025	8	↓ MOL2 SDF SMILES Flexibase

36643331

Analogs

36706043
12140949
9151889

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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)	6.17	15.28	-50.31	1	5	1	55	523.476	8	↓ MOL2 SDF SMILES Flexibase

36643484

Analogs

36643514
4359787

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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)	6.02	15.13	-48.54	1	5	1	55	479.025	8	↓ MOL2 SDF SMILES Flexibase

36643637

Analogs

36643654
36643660

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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)	6.19	16.12	-56.92	1	5	1	55	472.634	8	↓ MOL2 SDF SMILES Flexibase

36643676

Analogs

36643696
36643701
36643673

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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)	6.19	16.23	-56.78	1	5	1	55	472.634	8	↓ MOL2 SDF SMILES Flexibase

36643715

Analogs

36643736
36643742
36643712

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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)	6.19	15.96	-49.81	1	5	1	55	472.634	8	↓ MOL2 SDF SMILES Flexibase

36643754

Analogs

36643765

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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)	5.80	14.61	-50.23	1	6	1	64	488.633	9	↓ MOL2 SDF SMILES Flexibase

36643775

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)	5.40	13.2	-52.43	1	7	1	73	504.632	10	↓ MOL2 SDF SMILES Flexibase

36643788

Analogs

36643799

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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)	5.62	14.81	-48.17	1	5	1	55	480.56	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98647
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 = 98647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98647&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": "98647"        

    });
</script>

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