ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20119919

Analogs

39847409
39847410
39847461
39847462
39847525

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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)	1.93	8.5	-73.93	1	7	0	87	409.486	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.22	-56.61	0	7	-1	86	408.478	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.68	-56.7	2	7	1	84	410.494	9	↓ MOL2 SDF SMILES Flexibase

20119921

Analogs

39847409
39847410
39847461
39847462
39847525

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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)	1.93	8.87	-71.56	1	7	0	87	409.486	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.66	-56.48	0	7	-1	86	408.478	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	8.06	-55.05	2	7	1	84	410.494	9	↓ MOL2 SDF SMILES Flexibase

17992648

Analogs

33769188
33769189
33770501
33770502
33776288

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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	6.82	-60.36	0	7	-1	92	395.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.11	-14.24	0	7	0	86	396.443	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	6.79	-13.31	1	7	0	89	396.443	9	↓ MOL2 SDF SMILES Flexibase

19999096

Analogs

33698017
33698019
33698025
33698027
33698048

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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)	2.70	11.17	-70.55	1	6	0	78	407.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.88	-58.09	0	6	-1	77	406.506	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	10.21	-49.98	2	6	1	75	408.522	8	↓ MOL2 SDF SMILES Flexibase

19999099

Analogs

33698017
33698019
33698025
33698027
33698048

Draw Identity 99% 90% 80% 70%

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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)	2.70	11.14	-73.47	1	6	0	78	407.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.85	-57.73	0	6	-1	77	406.506	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	10.18	-51.51	2	6	1	75	408.522	8	↓ MOL2 SDF SMILES Flexibase

19999116

Analogs

33670471
33670472
33698017
33698019
33698025

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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)	2.97	12.21	-75.67	1	6	0	78	421.541	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	11.24	-50.22	2	6	1	75	422.549	9	↓ MOL2 SDF SMILES Flexibase

19999119

Analogs

33670471
33670472
33698017
33698019
33698021

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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)	2.97	11.6	-72.47	1	6	0	78	421.541	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	10.63	-46.03	2	6	1	75	422.549	9	↓ MOL2 SDF SMILES Flexibase

19999370

Analogs

41542853
41542856
16736487
16736490

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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)	2.02	8.48	-68.46	1	7	0	87	427.476	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.26	-56.6	0	7	-1	86	426.468	9	↓ MOL2 SDF SMILES Flexibase

19999373

Analogs

41542853
41542856
16736487
16736490

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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)	2.02	8.48	-63.49	1	7	0	87	427.476	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.27	-54.8	0	7	-1	86	426.468	9	↓ MOL2 SDF SMILES Flexibase

13127428

Analogs

13127430
13127218

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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)	3.05	10.62	-64.12	1	7	0	87	451.567	11	↓ MOL2 SDF SMILES Flexibase

13127430

Analogs

40123342
40123343
13127218

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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)	3.05	11.19	-67.33	1	7	0	87	451.567	11	↓ MOL2 SDF SMILES Flexibase

13127694

Analogs

13127695
33769897
33769898
33769903
33769904

Draw Identity 99% 90% 80% 70%

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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)	2.05	9.07	-73.39	1	7	0	87	409.486	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	6.53	-55.79	0	7	-1	86	408.478	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	9.43	-59.11	1	7	1	81	410.494	9	↓ MOL2 SDF SMILES Flexibase

13127695

Analogs

33769897
33769898
33769903
33769904
33770503

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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)	2.05	9.02	-71.92	1	7	0	87	409.486	9	↓ MOL2 SDF SMILES Flexibase

13127714

Analogs

19882791
19882794
20171883
41542393
41542396

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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)	2.55	9.37	-62.29	1	6	0	78	413.905	8	↓ MOL2 SDF SMILES Flexibase

13127716

Analogs

13127718
19582744
19582747
33594760
33594761

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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)	2.03	8.92	-62.48	1	6	0	78	397.45	8	↓ MOL2 SDF SMILES Flexibase

13127718

Analogs

19582744
19582747
40052896
40052897
40094479

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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)	2.03	9.51	-66.25	1	6	0	78	397.45	8	↓ MOL2 SDF SMILES Flexibase

41540038

Analogs

41540042
40099880
40099881

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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	5.07	-56.31	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.33	-17.66	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540042

Analogs

40099880
40099881
41540038

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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	5.06	-56.6	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.31	-17.78	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540343

Analogs

41540347

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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)	1.52	6.99	-62.58	0	6	-1	83	337.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	6.24	-16.57	1	6	0	80	338.363	4	↓ MOL2 SDF SMILES Flexibase

41540347

Analogs

39848285
39848286
39848343
39848344
41540343

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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)	1.52	6.99	-62.59	0	6	-1	83	337.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	6.24	-16.5	1	6	0	80	338.363	4	↓ MOL2 SDF SMILES Flexibase

41540662

Analogs

41540666

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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	6.33	-59.68	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	5.59	-15.24	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540666

Analogs

41540662

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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	6.33	-59.69	0	6	-1	83	341.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	5.58	-15.25	1	6	0	80	342.326	4	↓ MOL2 SDF SMILES Flexibase

41540961

Analogs

41540964
6420232
6420239

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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)	1.25	5.77	-53.03	0	5	-1	73	311.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.02	-13.5	1	5	0	71	312.3	3	↓ MOL2 SDF SMILES Flexibase

41540964

Analogs

6420232
6420239

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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)	1.25	5.74	-53.23	0	5	-1	73	311.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.99	-13.53	1	5	0	71	312.3	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23107
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 = 23107 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23107&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": "23107"        

    });
</script>

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