ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20123902

Analogs

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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)	4.56	9.92	-32.53	1	2	1	8	352.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.08	-1.53	0	2	0	6	351.332	3	↓ MOL2 SDF SMILES Flexibase

20123905

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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)	4.56	10.04	-34.97	1	2	1	8	352.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.18	-1.73	0	2	0	6	351.332	3	↓ MOL2 SDF SMILES Flexibase

23358114

Analogs

39379664
20451030

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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)	3.21	5.33	-38.67	2	5	1	46	363.522	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	3.11	-6.47	1	5	0	45	362.514	7	↓ MOL2 SDF SMILES Flexibase

23358356

Analogs

36373922

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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)	3.55	7	-36.4	2	4	1	37	347.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	4.75	-5.29	1	4	0	36	346.515	7	↓ MOL2 SDF SMILES Flexibase

23358379

Analogs

23358381

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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)	2.93	7.56	-36.33	2	3	1	28	327.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.46	-5.48	1	3	0	27	326.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.72	-43.7	2	3	1	28	327.492	5	↓ MOL2 SDF SMILES Flexibase

23358381

Analogs

23358379

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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)	2.93	7.53	-36.3	2	3	1	28	327.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.45	-5.47	1	3	0	27	326.484	5	↓ MOL2 SDF SMILES Flexibase

23358850

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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)	2.81	5.53	-38.8	2	5	1	46	363.522	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	3.43	-7.53	1	5	0	45	362.514	7	↓ MOL2 SDF SMILES Flexibase

23360805

Analogs

23360808

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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)	3.33	6.8	-39.53	2	3	1	28	321.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	4.36	-4.14	1	3	0	27	320.452	5	↓ MOL2 SDF SMILES Flexibase

23360808

Analogs

23360805

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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)	3.33	6.79	-39.45	2	3	1	28	321.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	4.56	-4.27	1	3	0	27	320.452	5	↓ MOL2 SDF SMILES Flexibase

23360938

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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)	2.56	3.45	-35.4	3	5	1	57	363.522	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	1.34	-8.15	2	5	0	56	362.514	8	↓ MOL2 SDF SMILES Flexibase

23360974

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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)	3.70	9.07	-78.64	3	5	2	42	419.654	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.99	-32.19	2	5	1	40	418.646	10	↓ MOL2 SDF SMILES Flexibase

23361181

Analogs

23361184

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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)	3.42	6.5	-37.06	2	3	1	28	339.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	4.4	-4.18	1	3	0	27	338.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	6.66	-46.41	2	3	1	28	339.45	5	↓ MOL2 SDF SMILES Flexibase

23361184

Analogs

23361181

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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)	3.42	6.47	-36.98	2	3	1	28	339.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	4.4	-4.15	1	3	0	27	338.442	5	↓ MOL2 SDF SMILES Flexibase

69775955

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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)	2.25	4.26	-12.08	2	7	0	95	346.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	6.2	-47.62	3	7	1	97	347.439	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.28	-47.01	3	7	1	97	347.439	5	↓ MOL2 SDF SMILES Flexibase

37490602

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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)	2.39	5.81	-34.93	2	3	1	28	275.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	3.55	-3.7	1	3	0	27	274.408	3	↓ MOL2 SDF SMILES Flexibase

37490603

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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)	2.39	5.47	-35.25	2	3	1	28	275.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	3.21	-3.77	1	3	0	27	274.408	3	↓ MOL2 SDF SMILES Flexibase

37490604

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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)	2.39	5.44	-35.55	2	3	1	28	275.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	3.19	-3.9	1	3	0	27	274.408	3	↓ MOL2 SDF SMILES Flexibase

37490605

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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)	2.39	5.79	-35.11	2	3	1	28	275.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	3.55	-3.76	1	3	0	27	274.408	3	↓ MOL2 SDF SMILES Flexibase

39500525

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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)	2.56	3.49	-37.21	3	5	1	57	363.522	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	1.39	-8.21	2	5	0	56	362.514	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	3.65	-41.5	3	5	1	57	363.522	8	↓ MOL2 SDF SMILES Flexibase

39500579

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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)	3.70	9.07	-85.06	3	5	2	42	419.654	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.98	-32.94	2	5	1	40	418.646	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	8.93	-92.51	3	5	2	42	419.654	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24145
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 = 24145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24145&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": "24145"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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