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)	3.00	10.85	-23	2	9	0	111	417.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	11.77	-35.81	3	9	1	112	418.481	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	10.73	-63.51	1	9	-1	109	416.465	4	↓ MOL2 SDF SMILES Flexibase

22991518

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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)	3.03	8.44	-26.61	1	8	0	97	455.584	5	↓ MOL2 SDF SMILES Flexibase

22991915

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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)	1.44	8.69	-27.69	1	8	0	97	422.514	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	7.63	-63.1	0	8	-1	100	421.506	3	↓ MOL2 SDF SMILES Flexibase

22991937

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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)	4.11	13.54	-20.02	1	7	0	77	460.538	3	↓ MOL2 SDF SMILES Flexibase

22992194

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12519829

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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)	3.85	10.73	-23.52	1	6	0	73	395.532	2	↓ MOL2 SDF SMILES Flexibase

22992236

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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)	2.28	5.77	-30.46	2	8	0	106	413.503	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.85	-59.18	1	8	-1	108	412.495	4	↓ MOL2 SDF SMILES Flexibase

22992264

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39553609
39553736
39553797
39555785
39555868

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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)	2.80	8.96	-32.81	2	8	0	102	434.525	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	8.02	-69.09	1	8	-1	108	433.517	3	↓ MOL2 SDF SMILES Flexibase

22992447

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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)	2.87	7.2	-19.35	1	7	0	72	413.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.38	-57.88	2	7	1	73	414.574	6	↓ MOL2 SDF SMILES Flexibase

22992449

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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)	2.87	7.15	-19.69	1	7	0	72	413.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.46	-57.18	2	7	1	73	414.574	6	↓ MOL2 SDF SMILES Flexibase

54665007

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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)	1.20	7.93	-22.98	0	8	0	90	394.479	2	↓ MOL2 SDF SMILES Flexibase

24988953

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39553426
39553447
39553511
39553514
39553817

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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)	3.44	11.07	-18.49	0	6	0	60	412.921	5	↓ MOL2 SDF SMILES Flexibase

24992400

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39555753
39555763

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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)	3.65	12.5	-18.48	0	6	0	54	497.565	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	14.78	-60.83	1	6	1	55	498.573	5	↓ MOL2 SDF SMILES Flexibase

24992412

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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)	3.98	12.6	-18.54	0	6	0	60	483.41	6	↓ MOL2 SDF SMILES Flexibase

57991157

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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)	4.16	9.52	-16.52	1	8	0	99	444.539	5	↓ MOL2 SDF SMILES Flexibase

57991159

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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)	4.16	9.53	-16.57	1	8	0	99	444.539	5	↓ MOL2 SDF SMILES Flexibase

57994998

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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)	0.83	3.94	-21.92	3	9	0	118	367.413	4	↓ MOL2 SDF SMILES Flexibase

62927513

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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)	2.54	10.43	-18.22	0	5	0	51	340.471	1	↓ MOL2 SDF SMILES Flexibase

65563214

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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)	1.59	10.05	-22.79	0	7	0	71	415.563	4	↓ MOL2 SDF SMILES Flexibase

65563217

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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)	1.59	9.6	-27.16	0	7	0	71	415.563	4	↓ MOL2 SDF SMILES Flexibase

65575730

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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)	3.62	11.4	-19.78	1	6	0	63	407.493	3	↓ MOL2 SDF SMILES Flexibase

69929597

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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)	2.04	9.79	-22.47	1	8	0	91	401.474	4	↓ MOL2 SDF SMILES Flexibase

42116813

Analogs

39553423
39553482
39553497
39553755
39553759

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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)	2.46	8.14	-19.59	1	6	0	71	364.449	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.9	-53.8	0	6	-1	74	363.441	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16295
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 = 16295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16295&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": "16295"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was