ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37072946

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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	8.24	-34.3	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.61	-107.01	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase

37072947

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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	7.71	-30.21	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.53	-108.02	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase

37072948

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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	8.04	-31.42	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.51	-108.11	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase

37072949

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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	7.83	-37.69	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.86	-104.51	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase

37076667

Analogs

45653969
45653971
32900543
32900544

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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)	2.06	7.51	-30.23	2	4	1	43	295.428	6	↓ MOL2 SDF SMILES Flexibase

37076668

Analogs

32900543
32900544

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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)	2.06	7.23	-31.35	2	4	1	43	295.428	6	↓ MOL2 SDF SMILES Flexibase

37076669

Analogs

32900543
32900544

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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)	2.06	7.36	-34.11	2	4	1	43	295.428	6	↓ MOL2 SDF SMILES Flexibase

37076670

Analogs

32900543
32900544

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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)	2.06	7.24	-31.52	2	4	1	43	295.428	6	↓ MOL2 SDF SMILES Flexibase

37088335

Analogs

45654041
45654043

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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)	1.75	7.08	-57.16	2	4	0	57	280.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.92	-74.55	3	4	1	61	281.401	5	↓ MOL2 SDF SMILES Flexibase

37088336

Analogs

45654041
45654043

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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)	1.75	7.53	-46.46	2	4	0	57	280.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	8.21	-67.96	3	4	1	61	281.401	5	↓ MOL2 SDF SMILES Flexibase

37088337

Analogs

45654041
45654043

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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)	1.75	7.15	-43.94	2	4	0	57	280.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	8.17	-68.58	3	4	1	61	281.401	5	↓ MOL2 SDF SMILES Flexibase

37088338

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)	1.75	6.97	-59.65	2	4	0	57	280.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.79	-74.35	3	4	1	61	281.401	5	↓ MOL2 SDF SMILES Flexibase

70089737

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)	2.98	7.14	-33.93	2	2	1	16	251.419	3	↓ MOL2 SDF SMILES Flexibase

70089738

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)	2.98	6.93	-34.13	2	2	1	16	251.419	3	↓ MOL2 SDF SMILES Flexibase

70089739

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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)	2.98	6.89	-37.47	2	2	1	16	251.419	3	↓ MOL2 SDF SMILES Flexibase

70089740

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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)	2.98	7.03	-35.7	2	2	1	16	251.419	3	↓ MOL2 SDF SMILES Flexibase

37211770

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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)	3.34	6.9	-34.29	2	2	1	16	316.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.96	-101.42	3	2	2	21	317.296	3	↓ MOL2 SDF SMILES Flexibase

37211771

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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)	3.34	7.12	-32.57	2	2	1	16	316.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.92	-103.01	3	2	2	21	317.296	3	↓ MOL2 SDF SMILES Flexibase

37211772

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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)	3.34	7	-33.96	2	2	1	16	316.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.91	-103.06	3	2	2	21	317.296	3	↓ MOL2 SDF SMILES Flexibase

37211773

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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)	3.34	6.86	-37.66	2	2	1	16	316.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.98	-101.4	3	2	2	21	317.296	3	↓ MOL2 SDF SMILES Flexibase

38123878

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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)	1.49	2.78	-36.99	3	3	1	37	253.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	3.99	-101.55	4	3	2	41	254.399	4	↓ MOL2 SDF SMILES Flexibase

38123879

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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)	1.49	2.95	-34.34	3	3	1	37	253.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	4	-100.39	4	3	2	41	254.399	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 134169
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 = 134169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134169&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": "134169"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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