ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35637674

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)	1.32	4.97	-11.62	1	5	0	60	272.352	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	5.38	-40.78	2	5	1	61	273.36	5	↓ MOL2 SDF SMILES Flexibase

36163512

Analogs

36163514
38005690
38005691

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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)	0.23	2.32	-9.54	2	5	0	71	216.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.5	-39.04	3	5	1	72	217.252	3	↓ MOL2 SDF SMILES Flexibase

36163514

Analogs

38005690
38005691
36163512

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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)	0.23	2.31	-9.51	2	5	0	71	216.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	2.49	-39.05	3	5	1	72	217.252	3	↓ MOL2 SDF SMILES Flexibase

36163522

Analogs

36163525
37841137

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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)	0.67	3.38	-10.02	2	5	0	71	244.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	3.58	-40.05	3	5	1	72	245.306	3	↓ MOL2 SDF SMILES Flexibase

36163525

Analogs

37841137
36163522

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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)	0.67	3.38	-10.1	2	5	0	71	244.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	3.57	-39.54	3	5	1	72	245.306	3	↓ MOL2 SDF SMILES Flexibase

36164329

Analogs

37841136
37841759
37842233

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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)	-0.56	2.96	-9.86	1	5	0	62	216.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.56	3.48	-33.65	2	5	1	63	217.252	3	↓ MOL2 SDF SMILES Flexibase

36164351

Analogs

37841137
37841762
37842236

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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)	-0.11	4.38	-14.76	1	5	0	62	244.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	4.8	-38.7	2	5	1	63	245.306	3	↓ MOL2 SDF SMILES Flexibase

36165704

Analogs

37841136
37841759
37983124

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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)	-0.33	1.22	-10.66	2	5	0	71	202.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	1.62	-39.15	3	5	1	72	203.225	3	↓ MOL2 SDF SMILES Flexibase

36165708

Analogs

37841137
37841762

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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)	0.11	2.28	-11.44	2	5	0	71	230.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.11	2.69	-40.78	3	5	1	72	231.279	3	↓ MOL2 SDF SMILES Flexibase

65530448

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)	1.81	7.14	-9.37	0	6	0	60	330.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.39	-32.27	1	6	1	62	331.44	6	↓ MOL2 SDF SMILES Flexibase

48967318

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)	-0.49	4.26	-15.82	0	5	0	51	230.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.49	4.66	-38.8	1	5	1	52	231.279	3	↓ MOL2 SDF SMILES Flexibase

48967351

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)	0.53	5.51	-14.04	0	5	0	51	278.743	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.53	5.94	-37.75	1	5	1	52	279.751	3	↓ MOL2 SDF SMILES Flexibase

37841759

Analogs

36165704
36164329

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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)	0.12	4.18	-8.87	1	5	0	62	244.298	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	5.06	-35.93	2	5	1	63	245.306	4	↓ MOL2 SDF SMILES Flexibase

37841762

Analogs

36165708
36164351

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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)	0.56	6.25	-8.9	1	5	0	62	272.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	6.06	-34.5	2	5	1	63	273.36	4	↓ MOL2 SDF SMILES Flexibase

37842233

Analogs

36164329

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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)	-0.57	3.22	-9.68	1	6	0	71	260.297	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.57	3.73	-34.98	2	6	1	72	261.305	6	↓ MOL2 SDF SMILES Flexibase

37842236

Analogs

36164351

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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)	-0.13	4.27	-14.04	1	6	0	71	288.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.13	4.7	-36.32	2	6	1	72	289.359	6	↓ MOL2 SDF SMILES Flexibase

67952914

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)	-0.11	1.79	-10.01	2	5	0	71	216.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	2.2	-38.42	3	5	1	72	217.252	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	2.23	-43.64	3	5	1	72	217.252	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20780
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 = 20780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20780&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": "20780"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results