ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14249737

Analogs

14249739
20963678
20963682
37205266
12601574

Draw Identity 99% 90% 80% 70%

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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)	1.61	4.32	-15.16	1	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

14249739

Analogs

20963678
20963682
37205266
14249737
12601574

Draw Identity 99% 90% 80% 70%

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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)	1.61	4.44	-14.64	1	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

14250755

Analogs

14250757
23640351
35334252
35334254
12612917

Draw Identity 99% 90% 80% 70%

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)	1.54	4.75	-14.89	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

14250757

Analogs

23640351
35334252
35334254
14250755
12612917

Draw Identity 99% 90% 80% 70%

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)	1.54	4.6	-14.95	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

48945868

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)	1.19	2.87	-29.72	0	7	-1	89	266.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.32	-15.26	1	7	0	91	267.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	5.35	-49.62	2	7	1	92	268.293	4	↓ MOL2 SDF SMILES Flexibase

37205266

Analogs

14249737
14249739

Draw Identity 99% 90% 80% 70%

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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)	1.61	4.6	-12.03	1	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.77	-42.58	2	5	1	64	293.387	4	↓ MOL2 SDF SMILES Flexibase

37205278

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)	1.54	4.79	-12.28	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

37332196

Analogs

42775428
42775432
45699161
45699165

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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)	0.38	1.9	-29.57	0	7	-1	89	238.223	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	2.35	-15.75	1	7	0	91	239.231	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	4.55	-55.27	2	7	1	92	240.239	4	↓ MOL2 SDF SMILES Flexibase

37332437

Analogs

45699161
45699165

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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)	1.10	3.4	-29.63	0	7	-1	89	266.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.83	-15.77	1	7	0	91	267.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	6.04	-55.63	2	7	1	92	268.293	4	↓ MOL2 SDF SMILES Flexibase

37332439

Analogs

45699161
45699165

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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)	1.10	3.68	-29.46	0	7	-1	89	266.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	4.13	-15.44	1	7	0	91	267.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	5.99	-55.44	2	7	1	92	268.293	4	↓ MOL2 SDF SMILES Flexibase

37332441

Analogs

45699161
45699165

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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)	1.10	3.68	-29.16	0	7	-1	89	266.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	4.13	-15.18	1	7	0	91	267.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	6.01	-55.22	2	7	1	92	268.293	4	↓ MOL2 SDF SMILES Flexibase

37332770

Analogs

45699161
45699165

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.74	2.65	-29.52	0	7	-1	89	252.25	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.1	-15.73	1	7	0	91	253.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.3	-55.44	2	7	1	92	254.266	4	↓ MOL2 SDF SMILES Flexibase

37332772

Analogs

45699161
45699165

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.74	2.65	-29.49	0	7	-1	89	252.25	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.1	-15.74	1	7	0	91	253.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	5.3	-55.42	2	7	1	92	254.266	4	↓ MOL2 SDF SMILES Flexibase

37337744

Analogs

42775428
42775432

Draw Identity 99% 90% 80% 70%

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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)	0.71	2.5	-29.68	0	7	-1	89	252.25	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.95	-15.37	1	7	0	91	253.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	5.06	-51.73	2	7	1	92	254.266	4	↓ MOL2 SDF SMILES Flexibase

37337746

Analogs

42775428
42775432

Draw Identity 99% 90% 80% 70%

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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)	0.71	2.5	-29.69	0	7	-1	89	252.25	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.95	-15.36	1	7	0	91	253.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	5.06	-51.74	2	7	1	92	254.266	4	↓ MOL2 SDF SMILES Flexibase

42462576

Analogs

35252608
35252610
37340103
37340104
35231158

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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)	1.37	4.22	-7.16	0	4	0	34	236.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.25	-32.63	1	4	1	36	237.323	3	↓ MOL2 SDF SMILES Flexibase

42462642

Analogs

35252613
35252615
37340133
37340134
35231155

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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)	1.30	2.49	-7.37	1	4	0	45	222.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	4.51	-32.84	2	4	1	47	223.296	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 240711
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 = 240711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=240711&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": "240711"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results