ZINC 12

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ZINC Item

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49628801

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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)	-0.41	2.48	-48.12	3	5	1	67	260.317	2	↓ MOL2 SDF SMILES Flexibase

49628802

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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)	-0.41	2.48	-48.77	3	5	1	67	260.317	2	↓ MOL2 SDF SMILES Flexibase

49628803

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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)	-0.14	3.25	-46.66	3	5	1	67	274.344	3	↓ MOL2 SDF SMILES Flexibase

49628804

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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)	-0.14	3.2	-47	3	5	1	67	274.344	3	↓ MOL2 SDF SMILES Flexibase

49629193

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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)	-0.18	5.51	-81.17	2	6	0	87	275.308	4	↓ MOL2 SDF SMILES Flexibase

49629194

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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)	-0.18	5.46	-81.52	2	6	0	87	275.308	4	↓ MOL2 SDF SMILES Flexibase

49629626

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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)	-0.97	3.18	-96.16	5	5	2	74	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.97	2.78	-45.96	4	5	1	72	259.333	2	↓ MOL2 SDF SMILES Flexibase

49629627

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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)	-0.97	3.19	-96.83	5	5	2	74	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.97	2.79	-46.61	4	5	1	72	259.333	2	↓ MOL2 SDF SMILES Flexibase

61445134

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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)	-0.16	0.63	-47.91	3	6	1	77	252.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-0.83	-11.82	2	6	0	72	251.286	4	↓ MOL2 SDF SMILES Flexibase

61445138

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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)	-0.16	0.18	-52.86	3	6	1	77	252.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-1.28	-13.59	2	6	0	72	251.286	4	↓ MOL2 SDF SMILES Flexibase

61445173

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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)	-1.00	-1.22	-54.49	3	6	1	79	252.294	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	-2.68	-17.89	2	6	0	75	251.286	3	↓ MOL2 SDF SMILES Flexibase

61445374

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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)	0.14	1.23	-54.34	3	5	1	68	222.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-0.19	-13.43	2	5	0	63	221.26	3	↓ MOL2 SDF SMILES Flexibase

61445375

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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)	0.14	1.24	-54.26	3	5	1	68	222.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-0.2	-12.94	2	5	0	63	221.26	3	↓ MOL2 SDF SMILES Flexibase

65525809

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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)	-0.78	1.45	-43.66	3	6	1	90	261.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.78	-1.05	-12.15	2	6	0	89	260.297	3	↓ MOL2 SDF SMILES Flexibase

49296040

Analogs

31922793

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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)	1.40	5.41	-76.17	2	4	0	46	265.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	5.74	-65.82	3	4	1	49	266.39	3	↓ MOL2 SDF SMILES Flexibase

49296043

Analogs

31922793

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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)	1.40	5.28	-76.51	2	4	0	46	265.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	5.63	-65.96	3	4	1	49	266.39	3	↓ MOL2 SDF SMILES Flexibase

49296052

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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)	0.77	5.52	-40.91	2	4	1	46	248.35	3	↓ MOL2 SDF SMILES Flexibase

49296055

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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)	0.77	5.53	-41.02	2	4	1	46	248.35	3	↓ MOL2 SDF SMILES Flexibase

49296183

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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)	1.12	3.41	-41.79	2	5	1	56	264.349	4	↓ MOL2 SDF SMILES Flexibase

49296186

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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)	1.12	3.29	-41.94	2	5	1	56	264.349	4	↓ MOL2 SDF SMILES Flexibase

49296369

Analogs

37990887
37990888
42375480
42375481

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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)	1.74	5.33	-41.8	2	4	1	46	268.768	3	↓ MOL2 SDF SMILES Flexibase

49296372

Analogs

37990887
37990888
42375480
42375481

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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)	1.74	5.2	-41.92	2	4	1	46	268.768	3	↓ MOL2 SDF SMILES Flexibase

49296374

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42374806
42374807

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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)	1.67	5.52	-41.87	2	4	1	46	313.219	3	↓ MOL2 SDF SMILES Flexibase

49296377

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42374806
42374807

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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)	1.67	5.4	-41.99	2	4	1	46	313.219	3	↓ MOL2 SDF SMILES Flexibase

49296513

Analogs

58233496
58233497
58233865
58233866

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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)	0.72	4.91	-40.52	2	4	1	46	234.323	3	↓ MOL2 SDF SMILES Flexibase

49296515

Analogs

58233496
58233497
58233865
58233866
58234866

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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)	0.72	4.8	-40.7	2	4	1	46	234.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3433
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 = 3433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3433&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": "3433"        

    });
</script>

ZINC 12

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