ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977266

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)	4.31	10.84	-50.33	1	6	0	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	10.73	-12.6	0	6	0	59	455.558	6	↓ MOL2 SDF SMILES Flexibase

41586746

Analogs

41587233
41587388
41588081
57165749
57176056

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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)	3.90	9.11	-11.65	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.84	-42.03	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41586819

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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)	4.13	8.96	-11.14	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.7	-41.56	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41586855

Analogs

41587348

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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)	4.74	9.4	-9.77	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	10.14	-41.06	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41586895

Analogs

41587348

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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)	4.08	8.89	-11.36	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	9.63	-42.39	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587091

Analogs

57165848

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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)	3.08	7.54	-15.46	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	8.28	-46.73	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587131

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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)	4.20	8.94	-12.98	0	5	0	56	436.87	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.68	-43.55	1	5	1	57	437.878	3	↓ MOL2 SDF SMILES Flexibase

41587233

Analogs

41588081
41588156
41586746

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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)	4.96	10.36	-11.23	0	5	0	56	426.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.1	-41.55	1	5	1	57	427.524	4	↓ MOL2 SDF SMILES Flexibase

41587273

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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)	3.39	9.15	-13.73	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.89	-45.61	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41587312

Analogs

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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)	3.62	9.1	-13.91	0	7	0	82	442.471	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.84	-44.92	1	7	1	83	443.479	5	↓ MOL2 SDF SMILES Flexibase

41587348

Analogs

41586855
41586895

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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)	4.71	9.33	-11.93	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	10.07	-42.4	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41587388

Analogs

41588081
57165749
57176056
41586746

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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)	3.88	8.68	-12.5	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	9.42	-43.03	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587428

Analogs

54333084
54333093

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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)	3.84	8.75	-12.83	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.48	-43.28	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587597

Analogs

41588499
54333102

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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)	3.08	7.02	-15.39	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.77	-46.03	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587625

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)	4.25	8.44	-12.48	0	6	0	65	493.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.18	-42.51	1	6	1	66	494.365	4	↓ MOL2 SDF SMILES Flexibase

41587659

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)	4.21	8.97	-11.31	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	9.71	-42.35	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587697

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)	3.59	8.51	-11.19	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.25	-42.17	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

41587735

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)	4.11	8.96	-10.76	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.7	-41.67	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587772

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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	9.07	-10.72	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	9.81	-41.65	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587849

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)	3.88	9.1	-11.47	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	9.83	-41.81	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41587928

Analogs

41658693

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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)	3.85	9	-11.53	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	9.74	-41.97	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41588081

Analogs

41586746
41587233
41587388

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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)	4.37	9.87	-11.42	0	5	0	56	412.489	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	10.61	-41.76	1	5	1	57	413.497	4	↓ MOL2 SDF SMILES Flexibase

41588156

Analogs

41587233

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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)	5.16	10.76	-11.21	0	5	0	56	440.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.5	-41.53	1	5	1	57	441.551	4	↓ MOL2 SDF SMILES Flexibase

41588231

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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)	3.41	9.16	-14.23	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.9	-45.19	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41588301

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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)	4.26	9.07	-11.05	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.81	-41.57	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41588372

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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)	4.74	9.42	-12.26	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	10.16	-42.26	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41588499

Analogs

41587597

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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)	3.28	7.78	-14.05	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.52	-45.48	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41589398

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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)	3.56	8.83	-12.91	0	6	0	59	427.504	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.61	-42.88	1	6	1	60	428.512	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325193
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 = 325193 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325193&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": "325193"        

    });
</script>

ZINC 12

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