ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

22686562

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)	3.08	5.17	-12.89	2	7	0	80	425.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.11	-50.28	3	7	1	81	426.537	8	↓ MOL2 SDF SMILES Flexibase

22686566

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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)	3.08	5.44	-13.6	2	7	0	80	425.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.55	-51.9	3	7	1	81	426.537	8	↓ MOL2 SDF SMILES Flexibase

22686570

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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)	3.08	5.16	-13.53	2	7	0	80	425.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.09	-51.1	3	7	1	81	426.537	8	↓ MOL2 SDF SMILES Flexibase

22686574

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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)	3.08	5.45	-13.94	2	7	0	80	425.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.56	-52.04	3	7	1	81	426.537	8	↓ MOL2 SDF SMILES Flexibase

13009086

Analogs

13009087
25470814
25470819
25470825
25470830

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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)	2.65	4.88	-14.7	2	9	0	98	485.581	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.82	-52.31	3	9	1	100	486.589	12	↓ MOL2 SDF SMILES Flexibase

13009087

Analogs

25470814
25470819
25470825
25470830
13009086

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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)	2.65	4.37	-15.05	2	9	0	98	485.581	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.79	-51.81	3	9	1	100	486.589	12	↓ MOL2 SDF SMILES Flexibase

22702522

Analogs

25446069
25446076

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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)	2.95	6.86	-13.26	2	8	0	89	483.609	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	8.8	-53.05	3	8	1	90	484.617	11	↓ MOL2 SDF SMILES Flexibase

22702524

Analogs

25446069
25446076

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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)	2.95	7.11	-14.26	2	8	0	89	483.609	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.35	-57.79	3	8	1	90	484.617	11	↓ MOL2 SDF SMILES Flexibase

22702526

Analogs

25446069
25446076

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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)	2.95	7.46	-14.73	2	8	0	89	483.609	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.43	-55.59	3	8	1	90	484.617	11	↓ MOL2 SDF SMILES Flexibase

22702528

Analogs

25446069
25446076

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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)	2.95	6.84	-14.14	2	8	0	89	483.609	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.06	-56.71	3	8	1	90	484.617	11	↓ MOL2 SDF SMILES Flexibase

22702930

Analogs

37114756
37114757

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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)	2.67	4.59	-16.68	2	8	0	89	455.555	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.8	-58.58	3	8	1	90	456.563	9	↓ MOL2 SDF SMILES Flexibase

22702933

Analogs

37114756
37114757

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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)	2.67	5.36	-16.14	2	8	0	89	455.555	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.46	-55.63	3	8	1	90	456.563	9	↓ MOL2 SDF SMILES Flexibase

22702935

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)	2.78	4.77	-19.4	2	9	0	98	471.554	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.97	-60.32	3	9	1	100	472.562	11	↓ MOL2 SDF SMILES Flexibase

22702938

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)	2.78	5.54	-19.02	2	9	0	98	471.554	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.63	-57.62	3	9	1	100	472.562	11	↓ MOL2 SDF SMILES Flexibase

22702947

Analogs

37114756
37114757

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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)	2.67	4.6	-16.88	2	8	0	89	455.555	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.81	-58.75	3	8	1	90	456.563	9	↓ MOL2 SDF SMILES Flexibase

22702950

Analogs

37114756
37114757

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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)	2.67	5.37	-16.37	2	8	0	89	455.555	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.47	-55.8	3	8	1	90	456.563	9	↓ MOL2 SDF SMILES Flexibase

22702954

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)	2.64	4.64	-15.51	2	9	0	98	485.581	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.57	-55.22	3	9	1	100	486.589	11	↓ MOL2 SDF SMILES Flexibase

22702958

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)	2.64	4.91	-16.45	2	9	0	98	485.581	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.87	-56.76	3	9	1	100	486.589	11	↓ MOL2 SDF SMILES Flexibase

22703308

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)	2.01	3.34	-16.09	2	8	0	89	445.491	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.55	-59.62	3	8	1	90	446.499	9	↓ MOL2 SDF SMILES Flexibase

22703310

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)	2.01	4.11	-15.64	2	8	0	89	445.491	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.21	-56.37	3	8	1	90	446.499	9	↓ MOL2 SDF SMILES Flexibase

13010466

Analogs

13010467

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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)	3.85	6.43	-11.78	2	7	0	80	457.546	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	8.35	-51.56	3	7	1	81	458.554	11	↓ MOL2 SDF SMILES Flexibase

13010467

Analogs

13010466

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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)	3.85	5.89	-12.11	2	7	0	80	457.546	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	8.33	-51.03	3	7	1	81	458.554	11	↓ MOL2 SDF SMILES Flexibase

69064334

Analogs

23560097
23560101

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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)	3.37	6.92	-10.09	2	6	0	71	441.547	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.73	-50.97	3	6	1	72	442.555	8	↓ MOL2 SDF SMILES Flexibase

69064341

Analogs

23560097
23560101

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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)	3.37	7.45	-9.1	2	6	0	71	441.547	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.37	-48.43	3	6	1	72	442.555	8	↓ MOL2 SDF SMILES Flexibase

69064862

Analogs

23560910
23560914

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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)	3.39	7.07	-10.88	2	6	0	71	441.547	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.53	-51.86	3	6	1	72	442.555	8	↓ MOL2 SDF SMILES Flexibase

69064870

Analogs

23560910
23560914

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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)	3.39	7.53	-9.97	2	6	0	71	441.547	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.56	-50.74	3	6	1	72	442.555	8	↓ MOL2 SDF SMILES Flexibase

65500653

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)	2.14	2	-11.29	3	7	0	91	397.475	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	4.29	-46.77	4	7	1	92	398.483	7	↓ MOL2 SDF SMILES Flexibase

65500659

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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)	2.14	2.38	-11.46	3	7	0	91	397.475	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	4.28	-47.23	4	7	1	92	398.483	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103374
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 = 103374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103374&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": "103374"        

    });
</script>

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