ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977264

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	10.82	-47.96	1	6	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	10.71	-11.68	0	6	59	455.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	11.27	-156.02	2	6	61	457.574	6	↓ MOL2 SDF SMILES Flexibase

41586744

Analogs

41587386
41588078
62001277
62001280

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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	9.09	-10.84	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	9.54	-43.49	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41586817

Analogs

41652863

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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)	4.06	8.94	-10.45	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	9.4	-43.13	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41586853

Analogs

41587346
41653089

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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)	4.67	9.38	-9.04	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	9.85	-42.57	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41586893

Analogs

41587346
9422948

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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)	4.02	8.86	-10.61	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	9.33	-43.91	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587089

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)	3.02	7.51	-14.83	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	7.98	-48.11	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587129

Analogs

41654568

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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	8.93	-12.32	0	5	0	56	436.87	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	9.39	-45.02	1	5	1	57	437.878	3	↓ MOL2 SDF SMILES Flexibase

41587231

Analogs

41588153
41655192
41659274

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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)	4.90	10.34	-10.5	0	5	0	56	426.516	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	10.81	-43.09	1	5	1	57	427.524	4	↓ MOL2 SDF SMILES Flexibase

41587271

Analogs

41655430

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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)	3.32	9.13	-13.02	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.6	-46.97	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41587310

Analogs

41655665

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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)	3.56	9.08	-13.16	0	7	0	82	442.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.54	-46.33	1	7	1	83	443.479	5	↓ MOL2 SDF SMILES Flexibase

41587346

Analogs

41655894
41586853
41586893

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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)	4.65	9.3	-11.16	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.65	9.77	-43.86	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41587386

Analogs

41588078
62001277
62001280
12442665
41586744

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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)	3.82	8.66	-11.68	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.82	9.12	-44.49	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587426

Analogs

54333087
62001281
8990894
9422980

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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)	3.77	8.72	-11.97	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.18	-44.87	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587595

Analogs

41588495
54333098
13689447
9422067

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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)	3.02	7.01	-14.62	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	7.48	-47.6	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587623

Analogs

8993494

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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	8.42	-11.77	0	6	0	65	493.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	8.89	-44.02	1	6	1	66	494.365	4	↓ MOL2 SDF SMILES Flexibase

41587657

Analogs

8992186

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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)	4.15	8.96	-10.47	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	9.42	-43.91	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587695

Analogs

9423653

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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)	3.53	8.48	-10.44	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.95	-43.64	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

41587733

Analogs

41658052

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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)	4.04	8.94	-10.04	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	9.4	-43.15	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587769

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)	4.17	9.05	-10	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	9.52	-43.15	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587845

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)	3.81	9.07	-10.66	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	9.53	-43.44	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41587924

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)	3.79	8.98	-10.73	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	9.44	-43.49	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41588078

Analogs

41586744
41587386

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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)	4.30	9.85	-10.66	0	5	0	56	412.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	10.31	-43.24	1	5	1	57	413.497	4	↓ MOL2 SDF SMILES Flexibase

41588153

Analogs

41587231

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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)	5.09	10.75	-10.46	0	5	0	56	440.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	11.21	-43.06	1	5	1	57	441.551	4	↓ MOL2 SDF SMILES Flexibase

41588227

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)	3.35	9.14	-13.74	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.61	-46.47	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41588297

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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	9.05	-10.37	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	9.52	-43	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41588369

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)	4.67	9.4	-11.7	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	9.87	-43.65	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41588495

Analogs

41587595

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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	7.76	-13.29	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.23	-47.03	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41589394

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)	3.49	8.84	-12.16	0	6	0	59	427.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.6	-51.63	1	6	0	60	428.512	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325188
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 = 325188 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325188&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": "325188"        

    });
</script>

ZINC 12

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