ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40334864

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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)	0.87	4.13	-14.59	2	5	0	76	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	4.58	-40.38	3	5	1	78	306.411	6	↓ MOL2 SDF SMILES Flexibase

40334868

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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)	0.85	4.12	-14.6	2	5	0	76	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4.57	-40.65	3	5	1	78	306.411	6	↓ MOL2 SDF SMILES Flexibase

40335401

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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)	1.06	3.73	-13	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	4.19	-48.63	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

40335402

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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)	1.06	3.41	-15.21	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	3.86	-41.66	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

40335410

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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)	1.03	3.72	-12.95	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	4.18	-48.77	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

40335411

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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)	1.03	3.4	-15.22	2	5	0	76	305.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	3.85	-42.02	3	5	1	78	306.411	5	↓ MOL2 SDF SMILES Flexibase

68872080

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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)	1.88	4.24	-13.97	1	4	0	59	294.351	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	4.7	-49.27	2	4	1	60	295.359	5	↓ MOL2 SDF SMILES Flexibase

68872083

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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)	1.88	4.17	-15.33	1	4	0	59	294.351	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	4.62	-45.59	2	4	1	60	295.359	5	↓ MOL2 SDF SMILES Flexibase

16576932

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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)	1.29	3.49	-14.75	1	4	0	59	280.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	3.77	-45.21	2	4	1	60	281.332	5	↓ MOL2 SDF SMILES Flexibase

16577055

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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	4.08	-14.84	1	4	0	59	341.23	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	4.36	-47.02	2	4	1	60	342.238	5	↓ MOL2 SDF SMILES Flexibase

16577214

Analogs

21804260
36776740
37054019

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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)	1.58	4.11	-13.89	1	4	0	59	276.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	4.39	-45.4	2	4	1	60	277.369	5	↓ MOL2 SDF SMILES Flexibase

16577380

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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)	1.34	3.52	-15.46	1	4	0	59	280.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	3.8	-47.68	2	4	1	60	281.332	5	↓ MOL2 SDF SMILES Flexibase

16578112

Analogs

37054019
38005248

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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)	1.60	4.12	-14.35	1	4	0	59	276.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.4	-45.62	2	4	1	60	277.369	5	↓ MOL2 SDF SMILES Flexibase

16578413

Analogs

37054019

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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)	1.83	3.97	-14.8	1	4	0	59	296.779	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	4.25	-46.39	2	4	1	60	297.787	5	↓ MOL2 SDF SMILES Flexibase

16578569

Analogs

21020437
21787596
37054019
38005248

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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)	1.63	4.13	-14.4	1	4	0	59	276.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	4.41	-45.55	2	4	1	60	277.369	5	↓ MOL2 SDF SMILES Flexibase

16579131

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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)	1.92	3.94	-13.49	1	4	0	59	314.769	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.21	-43.42	2	4	1	60	315.777	5	↓ MOL2 SDF SMILES Flexibase

69662937

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Popular Name: methyl methyl

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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)	1.57	6.07	-19.16	0	6	0	77	334.397	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.53	-45.8	1	6	1	78	335.405	7	↓ MOL2 SDF SMILES Flexibase

65552018

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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)	1.58	5.5	-15.2	0	4	0	50	294.351	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.96	-41.92	1	4	1	52	295.359	5	↓ MOL2 SDF SMILES Flexibase

37918517

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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)	0.34	1.49	-55.79	4	5	1	87	292.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	1.94	-96.3	5	5	2	88	293.392	6	↓ MOL2 SDF SMILES Flexibase

37918567

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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)	0.90	2.2	-55.62	4	5	1	87	306.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	2.66	-98.43	5	5	2	88	307.419	6	↓ MOL2 SDF SMILES Flexibase

37918568

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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)	0.90	2.13	-55.94	4	5	1	87	306.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	2.59	-95.82	5	5	2	88	307.419	6	↓ MOL2 SDF SMILES Flexibase

37918599

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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)	0.58	3.46	-53.71	3	5	1	78	306.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	3.06	-15.42	2	5	0	76	305.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	3.92	-88.76	4	5	2	79	307.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16703
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 = 16703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16703&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": "16703"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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