ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52927881

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)	1.48	7.8	-28.55	2	5	1	56	264.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.68	-6.79	1	5	0	54	263.341	6	↓ MOL2 SDF SMILES Flexibase

52927886

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)	1.48	7.82	-28.77	2	5	1	56	264.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.66	-6.75	1	5	0	54	263.341	6	↓ MOL2 SDF SMILES Flexibase

19434926

Analogs

44679069
44679070

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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)	1.50	5.56	-50.54	4	4	1	55	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.33	-14.79	3	4	0	54	264.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	6.01	-120.45	5	4	2	57	266.414	5	↓ MOL2 SDF SMILES Flexibase

19434928

Analogs

44679069
44679070

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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)	1.50	5.52	-51.06	4	4	1	55	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.19	-15.12	3	4	0	54	264.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.97	-115.03	5	4	2	57	266.414	5	↓ MOL2 SDF SMILES Flexibase

37067060

Analogs

44689216
44689217
44689266
44689268

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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)	2.71	6.64	-34.37	4	5	1	65	293.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	4.5	-4.08	3	5	0	63	292.427	6	↓ MOL2 SDF SMILES Flexibase

37067061

Analogs

44689216
44689217
44689266
44689268

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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)	2.71	5.9	-37.62	4	5	1	65	293.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	3.57	-3.85	3	5	0	63	292.427	6	↓ MOL2 SDF SMILES Flexibase

37067062

Analogs

44689222
44689224
44689231
44689233

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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)	2.65	5.52	-33.86	4	5	1	65	293.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.38	-4.88	3	5	0	63	292.427	7	↓ MOL2 SDF SMILES Flexibase

37067063

Analogs

44689222
44689224
44689231
44689233

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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)	2.65	4.77	-37.82	4	5	1	65	293.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	2.45	-4.46	3	5	0	63	292.427	7	↓ MOL2 SDF SMILES Flexibase

37067066

Analogs

44689219
44689221

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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)	2.40	4.09	-38.15	4	5	1	65	279.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	1.73	-4.64	3	5	0	63	278.4	7	↓ MOL2 SDF SMILES Flexibase

37067067

Analogs

44689219
44689221

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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)	2.40	4.85	-34.32	4	5	1	65	279.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.67	-5.2	3	5	0	63	278.4	7	↓ MOL2 SDF SMILES Flexibase

37067068

Analogs

44689216
44689217
44689266
44689268

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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)	2.26	4.94	-34.15	4	5	1	65	279.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.81	-4.96	3	5	0	63	278.4	6	↓ MOL2 SDF SMILES Flexibase

37067069

Analogs

44689216
44689217
44689266
44689268

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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)	2.26	4.2	-37.91	4	5	1	65	279.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	1.87	-4.58	3	5	0	63	278.4	6	↓ MOL2 SDF SMILES Flexibase

37067070

Analogs

44689180
44689182

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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)	1.90	4.03	-34.25	4	5	1	65	265.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	1.9	-5.26	3	5	0	63	264.373	6	↓ MOL2 SDF SMILES Flexibase

37067071

Analogs

44689180
44689182

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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)	1.90	3.29	-38.28	4	5	1	65	265.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	0.96	-4.82	3	5	0	63	264.373	6	↓ MOL2 SDF SMILES Flexibase

37067072

Analogs

44689170
44689171

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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)	1.53	3.09	-34.4	4	5	1	65	251.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	0.95	-5.27	3	5	0	63	250.346	5	↓ MOL2 SDF SMILES Flexibase

37067073

Analogs

44689170
44689171

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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)	1.53	2.35	-38.45	4	5	1	65	251.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	0.02	-4.96	3	5	0	63	250.346	5	↓ MOL2 SDF SMILES Flexibase

54700537

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)	1.81	7.01	-30.92	2	3	1	29	224.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.88	-4.35	1	3	0	28	223.295	4	↓ MOL2 SDF SMILES Flexibase

54700538

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)	1.81	7.04	-31.19	2	3	1	29	224.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.87	-4.38	1	3	0	28	223.295	4	↓ MOL2 SDF SMILES Flexibase

54701049

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	4.14	-36.06	3	3	1	42	196.249	3	↓ MOL2 SDF SMILES Flexibase

54701050

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	4.02	-36.28	3	3	1	42	196.249	3	↓ MOL2 SDF SMILES Flexibase

48935801

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)	1.50	8	-39.79	2	7	1	99	276.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.88	-5.43	1	7	0	98	275.312	5	↓ MOL2 SDF SMILES Flexibase

48935804

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)	1.50	8.03	-39.88	2	7	1	99	276.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	5.86	-5.53	1	7	0	98	275.312	5	↓ MOL2 SDF SMILES Flexibase

37331830

Analogs

44682107
44682109

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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)	2.62	8.25	-32.01	2	6	1	75	285.755	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.1	-4.86	1	6	0	74	284.747	5	↓ MOL2 SDF SMILES Flexibase

37331832

Analogs

44682107
44682109

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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)	2.62	8.28	-32.29	2	6	1	75	285.755	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.11	-4.97	1	6	0	74	284.747	5	↓ MOL2 SDF SMILES Flexibase

42138567

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)	0.09	1.2	-33.16	6	6	1	98	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	-1.08	-9.14	5	6	0	97	263.345	5	↓ MOL2 SDF SMILES Flexibase

42138569

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)	0.09	1.95	-29	6	6	1	98	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	-0.21	-9.53	5	6	0	97	263.345	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36438
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 = 36438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36438&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": "36438"        

    });
</script>

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