ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20129821

Analogs

8901249

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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)	3.48	12.01	-72.93	1	7	0	87	465.594	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	9.78	-59.86	0	7	-1	86	464.586	11	↓ MOL2 SDF SMILES Flexibase

20129823

Analogs

8901249

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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)	3.48	11.38	-69.05	1	7	0	87	465.594	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	9.18	-60.44	0	7	-1	86	464.586	11	↓ MOL2 SDF SMILES Flexibase

17992059

Analogs

40077932
40077933
40078388
40078389
40080502

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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	7.49	-63.79	0	7	-1	92	409.462	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.74	-16.75	1	7	0	89	410.47	9	↓ MOL2 SDF SMILES Flexibase

19999102

Analogs

13065769

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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)	2.75	11.36	-74.28	1	6	0	78	407.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	9.12	-61.87	0	6	-1	77	406.506	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	10.39	-50.5	2	6	1	75	408.522	8	↓ MOL2 SDF SMILES Flexibase

19999105

Analogs

13065769

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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)	2.75	10.66	-70.98	1	6	0	78	407.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.31	-63.04	0	6	-1	77	406.506	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.7	-46.98	2	6	1	75	408.522	8	↓ MOL2 SDF SMILES Flexibase

19999122

Analogs

33670473
33670474
33698334
34953872
34953925

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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)	3.02	11.64	-75.19	1	6	0	78	421.541	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	10.75	-44.27	2	6	1	75	422.549	9	↓ MOL2 SDF SMILES Flexibase

19999125

Analogs

33670473
33670474
33698334
34953872
34953879

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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)	3.02	11.97	-79.26	1	6	0	78	421.541	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	11.09	-49.96	2	6	1	75	422.549	9	↓ MOL2 SDF SMILES Flexibase

20358325

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)	3.10	10.4	-71.19	1	7	0	87	451.567	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.09	-60.17	0	7	-1	86	450.559	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.58	-50.82	2	7	1	84	452.575	11	↓ MOL2 SDF SMILES Flexibase

20358326

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)	3.10	11.04	-75.03	1	7	0	87	451.567	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.72	-58.6	0	7	-1	86	450.559	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	10.23	-56.25	2	7	1	84	452.575	11	↓ MOL2 SDF SMILES Flexibase

13127546

Analogs

13127548
40074958
40074959
40077932
40077933

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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)	0.83	3.39	-66.51	1	8	-1	112	411.434	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	2.63	-19.43	2	8	0	109	412.442	10	↓ MOL2 SDF SMILES Flexibase

13127548

Analogs

40074958
40074959
40077932
40077933
40078388

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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)	0.83	3.86	-67.53	1	8	-1	112	411.434	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	3.11	-20.11	2	8	0	109	412.442	10	↓ MOL2 SDF SMILES Flexibase

13127730

Analogs

13127732
19972720
19972721
41541927
41541930

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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)	2.37	9.47	-67.93	1	6	0	78	393.487	8	↓ MOL2 SDF SMILES Flexibase

13127732

Analogs

19972720
19972721
33862561
33862562
41541927

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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)	2.37	10.12	-71.41	1	6	0	78	393.487	8	↓ MOL2 SDF SMILES Flexibase

41540030

Analogs

41540034
40099776
40099777
40099930
40099931

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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)	1.29	5.05	-59.7	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.31	-18.84	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540034

Analogs

40099776
40099777
40099930
40099931
40125334

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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)	1.29	5.07	-60.11	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.32	-19.07	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540335

Analogs

41540339
39848407
39848408

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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	6.98	-66.1	0	6	-1	83	337.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.24	-17.92	1	6	0	80	338.363	4	↓ MOL2 SDF SMILES Flexibase

41540339

Analogs

39848407
39848408
41540335

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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	7	-66.16	0	6	-1	83	337.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.24	-17.8	1	6	0	80	338.363	4	↓ MOL2 SDF SMILES Flexibase

41540654

Analogs

41540658

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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)	1.29	6.33	-63.31	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.58	-16.59	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540658

Analogs

41540654

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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)	1.29	6.35	-63.32	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.6	-16.69	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540953

Analogs

41540957
6423940
6423982

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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)	1.31	5.75	-56.56	0	5	-1	73	311.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.01	-14.77	1	5	0	71	312.3	3	↓ MOL2 SDF SMILES Flexibase

41540957

Analogs

6423940
6423982

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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)	1.31	5.76	-56.79	0	5	-1	73	311.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.01	-14.85	1	5	0	71	312.3	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25970
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 = 25970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25970&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": "25970"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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