ZINC 12

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ZINC Item

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55066821

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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)	1.62	5.46	-86.88	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.67	-32.38	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase

55066824

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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)	1.62	5.48	-86.68	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.6	-32.44	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase

55066826

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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)	1.62	5.07	-86.81	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.14	-32.95	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase

55066829

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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)	1.62	5.22	-86.75	3	3	2	24	227.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.26	-32.67	2	3	1	23	226.388	4	↓ MOL2 SDF SMILES Flexibase

55083377

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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	4.44	-90.98	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.87	-30.99	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.42	-32.05	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083380

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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	4.46	-90.79	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.91	-30.79	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.38	-32.01	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083382

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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	3.99	-89.77	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.12	-33.83	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.6	-30.53	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083384

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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	3.99	-89.94	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.17	-33.85	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.61	-30.34	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083616

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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)	1.23	4.76	-92.61	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.7	-32.13	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.24	-32.57	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083618

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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)	1.23	4.32	-91.92	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.35	-35.09	2	4	1	32	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.44	-33.98	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083621

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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)	1.23	4.37	-93.01	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.39	-35.33	2	4	1	32	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.54	-33.38	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

55083622

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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)	1.23	4.36	-92.71	3	4	2	34	257.422	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.39	-35.25	2	4	1	32	256.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.45	-34.23	2	4	1	29	256.414	5	↓ MOL2 SDF SMILES Flexibase

41225784

Analogs

41225786

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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	2.81	-43.64	2	4	1	40	212.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	4.6	-125.27	3	4	2	41	213.325	2	↓ MOL2 SDF SMILES Flexibase

41225786

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41225784

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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	2.38	-42.65	2	4	1	40	212.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	4.66	-127.5	3	4	2	41	213.325	2	↓ MOL2 SDF SMILES Flexibase

42463195

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20071620

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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)	1.59	5.12	-85.45	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	2.99	-32.56	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase

42463196

Analogs

20071620

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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)	1.59	4.71	-85.95	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	2.58	-33.03	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase

42463209

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39080927

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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)	1.30	4.09	-89.45	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.97	-35.2	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	0.41	-2.51	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase

42463210

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39080927

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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)	1.30	3.62	-88.91	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.48	-35.22	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	0.1	-2.5	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase

42463211

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39080927

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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)	1.30	3.67	-89.85	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.53	-35.46	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	0.24	-1.86	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase

42463212

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39080927

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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)	1.30	3.66	-89.73	3	4	2	34	257.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.53	-35.36	2	4	1	32	256.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	0.19	-1.84	1	4	0	28	255.406	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 392099
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 = 392099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=392099&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": "392099"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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