ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52883224

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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)	3.80	8.85	-37.28	3	2	1	31	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.64	-2.8	2	2	0	29	266.388	3	↓ MOL2 SDF SMILES Flexibase

52883225

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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)	3.80	8.76	-42	3	2	1	31	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.51	-3.09	2	2	0	29	266.388	3	↓ MOL2 SDF SMILES Flexibase

52883236

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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)	3.47	8.07	-42.56	3	2	1	31	253.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.72	-3.47	2	2	0	29	252.361	3	↓ MOL2 SDF SMILES Flexibase

52883237

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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)	3.47	8.19	-37.42	3	2	1	31	253.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.97	-2.97	2	2	0	29	252.361	3	↓ MOL2 SDF SMILES Flexibase

11805292

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22174044

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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)	1.15	6.41	-47.81	3	2	1	31	239.342	3	↓ MOL2 SDF SMILES Flexibase

19993972

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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)	2.06	7.42	-36.34	3	2	1	31	267.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	7.19	-3.2	2	2	0	29	266.388	4	↓ MOL2 SDF SMILES Flexibase

19993975

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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)	2.06	7.92	-47.99	3	2	1	31	267.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	7.58	-4.65	2	2	0	29	266.388	4	↓ MOL2 SDF SMILES Flexibase

36865911

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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	9.3	-44.72	3	2	1	31	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	8.96	-3.93	2	2	0	29	266.388	3	↓ MOL2 SDF SMILES Flexibase

36866155

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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)	1.73	8.67	-47.05	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	8.26	-4.4	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

36866156

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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)	1.73	8.77	-51.97	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	8.38	-5.67	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

36866524

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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)	1.73	8.67	-42.84	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.37	-3.21	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

36866526

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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)	1.73	8.77	-47.17	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.44	-4.5	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

36866570

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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)	1.71	8.61	-33.51	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	8.28	-4.5	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

36866572

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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)	1.71	8.68	-36.65	3	2	1	31	289.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	8.36	-5.34	2	2	0	29	288.341	3	↓ MOL2 SDF SMILES Flexibase

70339509

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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	5.64	-38.97	4	3	1	51	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.43	-3.77	3	3	0	49	282.387	4	↓ MOL2 SDF SMILES Flexibase

70339515

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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	5.84	-44	4	3	1	51	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.59	-4.03	3	3	0	49	282.387	4	↓ MOL2 SDF SMILES Flexibase

49322909

Analogs

37875629
37875630
37875633
37875634

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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)	3.77	7.89	-6.16	1	2	0	23	336.204	3	↓ MOL2 SDF SMILES Flexibase

49322912

Analogs

37875629
37875630
37875633
37875634

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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)	3.77	8	-6.77	1	2	0	23	336.204	3	↓ MOL2 SDF SMILES Flexibase

49322985

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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)	3.63	7.82	-5.55	1	2	0	23	318.214	3	↓ MOL2 SDF SMILES Flexibase

49322988

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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)	3.63	7.93	-5.49	1	2	0	23	318.214	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30631
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 = 30631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30631&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": "30631"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results