ZINC 12

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)	-1.18	5.26	-99.78	4	5	2	65	274.368	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.18	4.85	-42.97	3	5	1	64	273.36	1	↓ MOL2 SDF SMILES Flexibase

40332938

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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)	-0.17	3.98	-39.37	3	6	1	73	293.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.17	4.39	-82.21	4	6	2	74	294.399	4	↓ MOL2 SDF SMILES Flexibase

40338622

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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)	0.05	4.25	-16.38	2	6	0	80	290.367	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.05	4.67	-47.63	3	6	1	81	291.375	2	↓ MOL2 SDF SMILES Flexibase

20362708

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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)	0.19	4.07	-46.71	2	4	1	50	285.165	1	↓ MOL2 SDF SMILES Flexibase

58341234

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39264222

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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)	0.21	3.44	-43.85	2	7	1	76	321.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.81	-12.93	1	7	0	75	320.393	5	↓ MOL2 SDF SMILES Flexibase

61442285

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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)	-0.42	2.78	-48.3	2	5	1	59	236.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	1.48	-13.69	1	5	0	54	235.287	2	↓ MOL2 SDF SMILES Flexibase

61442337

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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)	-0.75	1.9	-54.79	3	6	1	73	293.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	3.36	-116.18	4	6	2	75	294.399	5	↓ MOL2 SDF SMILES Flexibase

61442343

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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)	-1.02	1.14	-54.21	3	6	1	73	279.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.02	2.59	-125.45	4	6	2	75	280.372	4	↓ MOL2 SDF SMILES Flexibase

69485434

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44895514

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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)	1.53	6.26	-42.4	1	5	1	47	332.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.43	-8.81	0	5	0	46	331.338	5	↓ MOL2 SDF SMILES Flexibase

63760048

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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)	-0.72	2.34	-43.62	3	7	1	90	307.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	1.08	-16.5	2	7	0	89	306.366	5	↓ MOL2 SDF SMILES Flexibase

64542019

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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)	0.77	6.58	-43.9	1	5	1	47	278.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	4.57	-8.75	0	5	0	46	277.368	3	↓ MOL2 SDF SMILES Flexibase

65539040

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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)	-0.66	1.94	-44.07	3	7	1	90	307.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.66	0.34	-12.9	2	7	0	89	306.366	5	↓ MOL2 SDF SMILES Flexibase

69737167

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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)	1.90	10.62	-41.04	1	5	1	41	319.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	8.78	-9.96	0	5	0	40	318.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	10.95	-83.22	2	5	2	42	320.481	6	↓ MOL2 SDF SMILES Flexibase

69809176

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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)	0.93	6.16	-42.09	1	5	1	47	278.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	4.3	-13.21	0	5	0	46	277.368	4	↓ MOL2 SDF SMILES Flexibase

49348763

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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)	-0.76	3.06	-63.87	3	6	0	81	294.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	1.4	-62.47	2	6	-1	80	293.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	3.48	-51.36	4	6	1	84	295.388	3	↓ MOL2 SDF SMILES Flexibase

49348771

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37038762
37038763

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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)	-1.38	3.12	-44.07	3	6	1	81	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.38	1.51	-13.95	2	6	0	80	276.34	3	↓ MOL2 SDF SMILES Flexibase

39264158

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40556077
54814286
54815868
32848474

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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)	2.66	10.13	-42	1	4	1	38	322.498	6	↓ MOL2 SDF SMILES Flexibase

39264509

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44907731

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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)	0.57	3.4	-43.29	1	6	1	56	280.348	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2903
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 = 2903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2903&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": "2903"        

    });
</script>

ZINC 12

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