ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62977265

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)	4.19	10.9	-48.38	1	6	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	10.8	-12.09	0	6	59	455.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	11.35	-158.77	2	6	61	457.574	6	↓ MOL2 SDF SMILES Flexibase

41586745

Analogs

41587387
41588079
57165166
57165214

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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)	3.78	9.17	-11.34	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.63	-42.86	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41586818

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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)	4.01	9.03	-10.94	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	9.49	-42.42	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41586854

Analogs

41587347

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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)	4.62	9.47	-9.55	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	9.93	-41.85	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41586894

Analogs

41587347

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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)	3.96	8.96	-11.03	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	9.42	-43.21	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587090

Analogs

57173286

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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)	2.96	7.61	-15.28	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.07	-47.55	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587130

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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	9.01	-12.65	0	5	0	56	436.87	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	9.47	-44.44	1	5	1	57	437.878	3	↓ MOL2 SDF SMILES Flexibase

41587232

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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)	4.85	10.43	-10.99	0	5	0	56	426.516	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	10.89	-42.41	1	5	1	57	427.524	4	↓ MOL2 SDF SMILES Flexibase

41587272

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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)	3.27	9.22	-13.5	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.68	-46.33	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41587311

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)	3.50	9.17	-13.63	0	7	0	82	442.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.63	-45.77	1	7	1	83	443.479	5	↓ MOL2 SDF SMILES Flexibase

41587347

Analogs

41586854
41586894

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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)	4.59	9.4	-11.66	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	9.86	-43.24	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41587387

Analogs

41588079
57165166
57165214
41586745

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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	8.74	-12.05	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.2	-43.94	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587427

Analogs

54333091
54333100

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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)	3.72	8.81	-12.46	0	6	0	65	428.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	9.27	-44.23	1	6	1	66	429.496	5	↓ MOL2 SDF SMILES Flexibase

41587596

Analogs

41588435
41588497

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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)	2.96	7.1	-15.13	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	7.55	-46.94	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41587624

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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	8.51	-12.19	0	6	0	65	493.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	8.97	-43.39	1	6	1	66	494.365	4	↓ MOL2 SDF SMILES Flexibase

41587658

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)	4.09	9.04	-11.02	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.5	-43.23	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587696

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)	3.47	8.58	-10.91	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.04	-43.01	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

41587734

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)	3.99	9.03	-10.51	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.49	-42.54	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41587770

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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)	4.12	9.14	-10.51	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	9.6	-42.55	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41587847

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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)	3.76	9.16	-11.13	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	9.62	-42.75	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41587926

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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)	3.73	9.07	-11.18	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.52	-42.83	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41588079

Analogs

41586745
41587387

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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	9.94	-11.06	0	5	0	56	412.489	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	10.39	-42.61	1	5	1	57	413.497	4	↓ MOL2 SDF SMILES Flexibase

41588155

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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)	5.04	10.83	-10.89	0	5	0	56	440.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	11.29	-42.37	1	5	1	57	441.551	4	↓ MOL2 SDF SMILES Flexibase

41588229

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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)	3.29	9.23	-14.1	0	8	0	101	429.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.69	-45.83	1	8	1	103	430.44	4	↓ MOL2 SDF SMILES Flexibase

41588299

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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)	4.14	9.14	-10.8	0	5	0	56	463.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	9.6	-42.36	1	5	1	57	464.339	3	↓ MOL2 SDF SMILES Flexibase

41588370

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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)	4.62	9.49	-12.08	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	9.95	-43.09	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41588435

Analogs

41587596

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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)	3.15	7.89	-13.35	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.35	-45.72	1	7	1	75	445.495	5	↓ MOL2 SDF SMILES Flexibase

41588497

Analogs

41587596

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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)	3.16	7.85	-13.75	0	8	0	83	474.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	8.31	-46.41	1	8	1	85	475.521	6	↓ MOL2 SDF SMILES Flexibase

41589396

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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	8.9	-12.56	0	6	0	59	427.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.68	-52.01	1	6	0	60	428.512	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325190
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 = 325190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325190&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": "325190"        

    });
</script>

ZINC 12

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