ZINC 12

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ZINC Item

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70112277

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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)	3.47	10.04	-44.24	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	9.28	-7.88	1	3	0	29	271.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.49	-95.4	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

70112278

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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)	3.47	9.9	-45.9	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.93	-7.91	1	3	0	29	271.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.35	-97.44	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

70112279

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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)	3.47	9.71	-46.47	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.67	-7.9	1	3	0	29	271.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.15	-98.09	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

70112280

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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)	3.47	9.68	-45.98	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.71	-7.85	1	3	0	29	271.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.12	-97.81	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

37201503

Analogs

53113791

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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)	3.00	9.03	-47.14	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.83	-8.12	1	3	0	29	257.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	9.48	-98.23	3	3	2	35	259.397	3	↓ MOL2 SDF SMILES Flexibase

37201827

Analogs

53113791

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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)	1.61	5.3	-50.41	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.1	-10.12	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	5.74	-101.29	4	4	2	55	261.369	3	↓ MOL2 SDF SMILES Flexibase

37211393

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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)	3.47	9.12	-45.82	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.56	-96.99	3	3	2	35	259.397	3	↓ MOL2 SDF SMILES Flexibase

37211394

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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)	3.47	9.29	-45.2	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.74	-96.33	3	3	2	35	259.397	3	↓ MOL2 SDF SMILES Flexibase

37211395

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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)	3.47	9.3	-45.14	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.75	-96.2	3	3	2	35	259.397	3	↓ MOL2 SDF SMILES Flexibase

37211396

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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)	3.47	9.11	-45.66	2	3	1	34	258.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.55	-96.9	3	3	2	35	259.397	3	↓ MOL2 SDF SMILES Flexibase

37214837

Analogs

42859012
42859014
42859017
42859019
44516479

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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)	3.71	9.58	-46.4	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.02	-98.06	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

37214838

Analogs

42859012
42859014
42859017
42859019

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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)	3.71	9.54	-45.59	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	9.98	-97.37	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

37214839

Analogs

42859012
42859014
42859017
42859019

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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)	3.71	9.9	-44.35	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.35	-95.62	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

37214840

Analogs

42859012
42859014
42859017
42859019
44516479

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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)	3.71	9.77	-45.79	2	3	1	34	272.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.21	-97.44	3	3	2	35	273.424	3	↓ MOL2 SDF SMILES Flexibase

37294546

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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)	3.97	10.12	-44.21	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.55	-96.02	3	3	2	35	273.424	4	↓ MOL2 SDF SMILES Flexibase

37294547

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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)	3.97	9.91	-45.87	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.36	-98	3	3	2	35	273.424	4	↓ MOL2 SDF SMILES Flexibase

37294548

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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)	3.97	9.91	-45.9	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.37	-97.94	3	3	2	35	273.424	4	↓ MOL2 SDF SMILES Flexibase

37294549

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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)	3.97	10.12	-44.74	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.56	-96.38	3	3	2	35	273.424	4	↓ MOL2 SDF SMILES Flexibase

37319378

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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)	1.35	5.31	-56.8	4	5	1	77	287.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	4.11	-14.82	3	5	0	72	286.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	5.76	-108.32	5	5	2	78	288.395	4	↓ MOL2 SDF SMILES Flexibase

37321076

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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)	1.84	5.3	-49.11	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	4.1	-10.53	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.74	-99.47	4	4	2	55	261.369	3	↓ MOL2 SDF SMILES Flexibase

37321077

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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)	1.84	5.44	-45.23	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	4.25	-9.92	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.88	-94.85	4	4	2	55	261.369	3	↓ MOL2 SDF SMILES Flexibase

37321078

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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)	1.84	5.45	-44.82	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	4.24	-9.51	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.89	-94.69	4	4	2	55	261.369	3	↓ MOL2 SDF SMILES Flexibase

37321079

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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)	1.84	5.28	-49.01	3	4	1	54	260.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	4.11	-10.88	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.72	-99.43	4	4	2	55	261.369	3	↓ MOL2 SDF SMILES Flexibase

49543692

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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)	4.24	10.83	-46.02	2	3	1	34	286.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	9.77	-7.72	1	3	0	29	285.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	11.27	-97.26	3	3	2	35	287.451	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 524337
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 = 524337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=524337&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": "524337"        

    });
</script>

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