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)	1.86	3.52	-40.6	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	2.16	-7.21	2	4	0	44	253.39	4	↓ MOL2 SDF SMILES Flexibase

52342380

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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)	1.86	3.22	-40.56	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	1.85	-7	2	4	0	44	253.39	4	↓ MOL2 SDF SMILES Flexibase

52342846

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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)	2.40	4.22	-39.5	3	4	1	49	268.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.85	-6.04	2	4	0	44	267.417	5	↓ MOL2 SDF SMILES Flexibase

52342848

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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)	2.40	4.13	-39.81	3	4	1	49	268.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.76	-6.46	2	4	0	44	267.417	5	↓ MOL2 SDF SMILES Flexibase

52344077

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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)	1.69	3.57	-40.29	3	4	1	49	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.22	-6.87	2	4	0	44	267.417	4	↓ MOL2 SDF SMILES Flexibase

52344078

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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)	1.69	3.85	-40.26	3	4	1	49	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.5	-7.1	2	4	0	44	267.417	4	↓ MOL2 SDF SMILES Flexibase

52344079

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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)	1.69	3.57	-40.37	3	4	1	49	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.21	-6.89	2	4	0	44	267.417	4	↓ MOL2 SDF SMILES Flexibase

52344080

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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)	1.69	3.91	-40.23	3	4	1	49	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.56	-7.1	2	4	0	44	267.417	4	↓ MOL2 SDF SMILES Flexibase

52344081

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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)	2.23	4.45	-39.44	3	4	1	49	282.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.1	-6.34	2	4	0	44	281.444	5	↓ MOL2 SDF SMILES Flexibase

52344082

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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)	2.23	4.46	-39.37	3	4	1	49	282.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.11	-6.31	2	4	0	44	281.444	5	↓ MOL2 SDF SMILES Flexibase

52344083

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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)	2.23	4.52	-39.35	3	4	1	49	282.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.17	-6.37	2	4	0	44	281.444	5	↓ MOL2 SDF SMILES Flexibase

52344084

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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)	2.23	4.58	-39.2	3	4	1	49	282.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.22	-5.88	2	4	0	44	281.444	5	↓ MOL2 SDF SMILES Flexibase

69843104

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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)	1.94	5.12	-34.41	2	5	1	46	312.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	2.79	-8.02	1	5	0	45	311.47	7	↓ MOL2 SDF SMILES Flexibase

69843106

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52219427

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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)	1.94	5.1	-33.64	2	5	1	46	312.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	2.77	-7.95	1	5	0	45	311.47	7	↓ MOL2 SDF SMILES Flexibase

69952153

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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)	2.27	5.98	-33.09	2	5	1	46	326.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	3.83	-8.05	1	5	0	45	325.497	7	↓ MOL2 SDF SMILES Flexibase

69952154

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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)	2.27	5.63	-32.09	2	5	1	46	326.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	3.41	-7.86	1	5	0	45	325.497	7	↓ MOL2 SDF SMILES Flexibase

70006194

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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)	1.86	6.6	-33.68	1	5	1	37	312.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.25	-8.35	0	5	0	36	311.47	7	↓ MOL2 SDF SMILES Flexibase

67472206

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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)	1.96	5.26	-35.73	2	4	1	37	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	2.9	-6.94	1	4	0	36	267.417	4	↓ MOL2 SDF SMILES Flexibase

37250542

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37818904
42868273
42868276
42868278

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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)	1.54	2.75	-40.93	3	4	1	49	240.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	1.38	-7.18	2	4	0	44	239.363	4	↓ MOL2 SDF SMILES Flexibase

37250546

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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)	1.36	3.12	-40.63	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	1.78	-7.08	2	4	0	44	253.39	4	↓ MOL2 SDF SMILES Flexibase

37250548

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42870124
42870126
42870128
42870130

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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)	1.36	3.07	-40.64	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	1.73	-6.99	2	4	0	44	253.39	4	↓ MOL2 SDF SMILES Flexibase

37818904

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48871894
50274949
1367349

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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)	1.28	4.55	-40	2	4	1	40	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.19	-7.13	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59729
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 = 59729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59729&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": "59729"        

    });
</script>

ZINC 12

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