ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

70110875

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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)	3.68	7.49	-40.42	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.66	-5.84	1	3	0	38	269.392	3	↓ MOL2 SDF SMILES Flexibase

70110876

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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)	3.68	7.07	-42.54	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.05	-5.81	1	3	0	38	269.392	3	↓ MOL2 SDF SMILES Flexibase

70110877

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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)	3.68	7.28	-42.33	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.3	-5.8	1	3	0	38	269.392	3	↓ MOL2 SDF SMILES Flexibase

70110878

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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)	3.68	7.04	-42.52	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	6.08	-5.81	1	3	0	38	269.392	3	↓ MOL2 SDF SMILES Flexibase

37185977

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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)	3.44	6	-42.97	2	3	1	42	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	4.81	-7.27	1	3	0	38	241.338	3	↓ MOL2 SDF SMILES Flexibase

37201520

Analogs

53113820

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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	6.39	-43.82	2	3	1	42	256.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	5.22	-6.03	1	3	0	38	255.365	3	↓ MOL2 SDF SMILES Flexibase

37201854

Analogs

53113820
53116761
53116765
53116769
53116772

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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)	1.82	2.66	-46.95	3	4	1	63	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	1.47	-9.04	2	4	0	58	257.337	3	↓ MOL2 SDF SMILES Flexibase

37211433

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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)	3.68	6.48	-41.88	2	3	1	42	256.373	3	↓ MOL2 SDF SMILES Flexibase

37211434

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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)	3.68	6.67	-41.53	2	3	1	42	256.373	3	↓ MOL2 SDF SMILES Flexibase

37211435

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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)	3.68	6.67	-41.78	2	3	1	42	256.373	3	↓ MOL2 SDF SMILES Flexibase

37211436

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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)	3.68	6.47	-42.73	2	3	1	42	256.373	3	↓ MOL2 SDF SMILES Flexibase

37214885

Analogs

42859246
42859249
42859252
42859255
53116761

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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)	3.92	6.94	-42.44	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase

37214886

Analogs

42859246
42859249
42859252
42859255
53116761

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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)	3.92	7.35	-40.5	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase

37214887

Analogs

42859246
42859249
42859252
42859255
53116761

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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)	3.92	6.9	-42.05	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase

37214888

Analogs

42859246
42859249
42859252
42859255
53116761

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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)	3.92	7.13	-42.38	2	3	1	42	270.4	3	↓ MOL2 SDF SMILES Flexibase

37294606

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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)	4.18	7.51	-40.64	2	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

37294607

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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)	4.18	7.32	-42.3	2	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

37294608

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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)	4.18	7.31	-42.67	2	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

37294609

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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)	4.18	7.51	-41.87	2	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

37319394

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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	2.68	-53.11	4	5	1	85	285.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	1.48	-13.76	3	5	0	81	284.363	4	↓ MOL2 SDF SMILES Flexibase

37321176

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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)	2.05	2.66	-45.75	3	4	1	63	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	1.47	-9.42	2	4	0	58	257.337	3	↓ MOL2 SDF SMILES Flexibase

37321177

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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)	2.05	2.81	-41.9	3	4	1	63	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	1.62	-9.13	2	4	0	58	257.337	3	↓ MOL2 SDF SMILES Flexibase

37321178

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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)	2.05	2.81	-41.45	3	4	1	63	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	1.61	-8.37	2	4	0	58	257.337	3	↓ MOL2 SDF SMILES Flexibase

37321179

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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)	2.05	2.65	-45.19	3	4	1	63	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	1.49	-9.87	2	4	0	58	257.337	3	↓ MOL2 SDF SMILES Flexibase

49543696

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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)	4.45	8.21	-43.1	2	3	1	42	284.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	7.16	-6.07	1	3	0	38	283.419	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 523981
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 = 523981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523981&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": "523981"        

    });
</script>

ZINC 12

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