ZINC 12

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ZINC Item

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36874055

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32628160

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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)	2.53	6.3	-39.53	3	3	1	45	248.737	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.06	-5.32	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.1	-6.55	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase

36874056

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32628160

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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)	2.53	6.39	-39.26	3	3	1	45	248.737	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.71	-5	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.73	-6.62	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase

36874059

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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)	2.70	7.58	-37.31	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.68	-6.96	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.36	-10.03	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase

36874060

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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)	2.70	7.67	-36.98	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.34	-6.07	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6	-10.07	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase

36874063

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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)	1.97	6	-38.08	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.52	-7.52	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.81	-10.61	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

36874064

Analogs

32628160

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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)	1.97	6.1	-37.76	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.17	-7.05	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.44	-10.51	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

36874119

Analogs

32628160

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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)	2.07	6.35	-36.9	3	3	1	45	228.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.63	-5.29	2	3	0	41	227.311	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.64	-7.04	2	3	0	41	227.311	2	↓ MOL2 SDF SMILES Flexibase

36874120

Analogs

32628160

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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)	2.48	6.66	-36.96	3	3	1	45	248.737	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.8	-6.5	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.46	-8.14	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase

36874121

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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)	2.48	6.76	-36.58	3	3	1	45	248.737	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.45	-6.08	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.09	-8.08	2	3	0	41	247.729	2	↓ MOL2 SDF SMILES Flexibase

36874122

Analogs

32628160

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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)	1.86	5.47	-38.33	3	4	1	55	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.92	-7.78	2	4	0	50	243.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.53	-103.37	4	4	2	56	245.326	3	↓ MOL2 SDF SMILES Flexibase

36874123

Analogs

32628160

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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)	1.86	5.56	-38.05	3	4	1	55	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.57	-7.09	2	4	0	50	243.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.64	-102.77	4	4	2	56	245.326	3	↓ MOL2 SDF SMILES Flexibase

36874126

Analogs

32628160

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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)	2.01	5.84	-40.33	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.61	-5.75	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.65	-7.01	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

36874127

Analogs

32628160

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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)	2.01	5.94	-40	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.26	-5.49	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.28	-7.11	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

36874154

Analogs

32628160

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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)	2.72	6.78	-39.87	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.53	-6.49	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.58	-8.86	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase

36874155

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32628160

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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)	2.72	6.87	-39.67	3	3	1	45	282.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.18	-6.32	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.21	-8.99	2	3	0	41	281.281	3	↓ MOL2 SDF SMILES Flexibase

36874176

Analogs

32628160

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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)	3.13	7.44	-36.91	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.3	-5.45	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.25	-6.89	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase

36874177

Analogs

32628160

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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)	3.13	7.54	-36.85	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.93	-4.75	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.88	-6.31	2	3	0	41	255.365	3	↓ MOL2 SDF SMILES Flexibase

36874178

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32628160

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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)	1.99	5.84	-39.97	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.62	-6.14	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.65	-6.32	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

36874179

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32628160

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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)	1.99	5.94	-39.71	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.26	-5.6	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.28	-6.23	2	3	0	41	231.274	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119529
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 = 119529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=119529&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": "119529"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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