ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36867608

Analogs

37863588
37987003
37999288
37999289
42455524

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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)	-1.72	-1.99	-50.94	5	7	1	109	212.233	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	-3.68	-67	4	7	0	113	211.225	1	↓ MOL2 SDF SMILES Flexibase

36867684

Analogs

37999274
37999275
42453426
42455526
42455527

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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)	-1.58	1.77	-51.49	3	7	1	88	240.287	1	↓ MOL2 SDF SMILES Flexibase

62843613

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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)	-0.72	1.59	-46.88	2	8	-1	122	253.238	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-0.1	-90.34	1	8	-2	125	252.23	2	↓ MOL2 SDF SMILES Flexibase

62843615

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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)	-0.59	5.33	-47.69	0	8	-1	100	281.292	2	↓ MOL2 SDF SMILES Flexibase

62845633

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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)	-0.39	2.08	-46.42	2	8	-1	122	267.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.39	-90.14	1	8	-2	125	266.257	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.39	0.22	-9.48	3	8	0	119	268.273	3	↓ MOL2 SDF SMILES Flexibase

62845636

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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)	-0.25	5.77	-46.47	0	8	-1	100	295.319	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.25	3.96	-9.39	1	8	0	97	296.327	3	↓ MOL2 SDF SMILES Flexibase

62845974

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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)	0.17	2.81	-46.25	2	8	-1	122	281.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	1.12	-90.43	1	8	-2	125	280.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	0.98	-8.96	3	8	0	119	282.3	4	↓ MOL2 SDF SMILES Flexibase

62874298

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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)	-0.72	1.97	-44.06	2	8	-1	122	253.238	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	0.3	-92.15	1	8	-2	125	252.23	2	↓ MOL2 SDF SMILES Flexibase

62874299

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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)	-0.72	1.94	-43.98	2	8	-1	122	253.238	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	0.29	-92.09	1	8	-2	125	252.23	2	↓ MOL2 SDF SMILES Flexibase

62874304

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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)	-0.59	5.71	-44.79	0	8	-1	100	281.292	2	↓ MOL2 SDF SMILES Flexibase

62874305

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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)	-0.59	5.68	-44.69	0	8	-1	100	281.292	2	↓ MOL2 SDF SMILES Flexibase

62874822

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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)	-0.39	2.47	-43.18	2	8	-1	122	267.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.81	-90.07	1	8	-2	125	266.257	3	↓ MOL2 SDF SMILES Flexibase

62874823

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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)	-0.39	2.36	-45.14	2	8	-1	122	267.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.95	-104.15	1	8	-2	125	266.257	3	↓ MOL2 SDF SMILES Flexibase

62874826

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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)	-0.25	6.2	-43.94	0	8	-1	100	295.319	3	↓ MOL2 SDF SMILES Flexibase

62874827

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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)	-0.25	6.09	-47.23	0	8	-1	100	295.319	3	↓ MOL2 SDF SMILES Flexibase

62875236

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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)	0.17	3.22	-43.59	2	8	-1	122	281.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	1.57	-90.49	1	8	-2	125	280.284	4	↓ MOL2 SDF SMILES Flexibase

62875237

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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)	0.17	3.13	-45.44	2	8	-1	122	281.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	1.71	-104.98	1	8	-2	125	280.284	4	↓ MOL2 SDF SMILES Flexibase

69720479

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)	-1.25	-1.56	-47.3	5	7	1	109	226.26	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	-3.25	-61.18	4	7	0	113	225.252	1	↓ MOL2 SDF SMILES Flexibase

69720481

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)	-1.25	-1.34	-47.17	5	7	1	109	226.26	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	-3.03	-60.58	4	7	0	113	225.252	1	↓ MOL2 SDF SMILES Flexibase

40444386

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)	-0.71	1.84	-7.47	1	7	0	80	254.29	2	↓ MOL2 SDF SMILES Flexibase

40444399

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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)	-0.84	-1.91	-6.48	3	7	0	102	226.236	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	-3.6	-38.23	2	7	-1	105	225.228	2	↓ MOL2 SDF SMILES Flexibase

70188642

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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)	-0.96	-0.61	-49.99	5	7	1	109	240.287	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	-2.3	-70.72	4	7	0	113	239.279	3	↓ MOL2 SDF SMILES Flexibase

70188694

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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)	-0.82	3.15	-50.06	3	7	1	88	268.341	3	↓ MOL2 SDF SMILES Flexibase

70190111

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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)	0.02	1.27	-45.33	4	7	1	98	254.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	-0.42	-65.71	3	7	0	102	253.306	4	↓ MOL2 SDF SMILES Flexibase

70190191

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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)	0.16	5.01	-45.97	2	7	1	77	282.368	4	↓ MOL2 SDF SMILES Flexibase

70194025

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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)	0.10	5.24	-47.63	2	7	1	77	282.368	4	↓ MOL2 SDF SMILES Flexibase

70194026

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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)	0.10	5.17	-47.19	2	7	1	77	282.368	4	↓ MOL2 SDF SMILES Flexibase

70194338

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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)	-0.04	1.54	-45.82	4	7	1	98	254.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	-0.16	-49.64	3	7	0	102	253.306	4	↓ MOL2 SDF SMILES Flexibase

70194339

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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)	-0.04	1.53	-45.87	4	7	1	98	254.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	-0.16	-50.16	3	7	0	102	253.306	4	↓ MOL2 SDF SMILES Flexibase

41666271

Analogs

41666275
42161877
43417123
9256325
9256326

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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)	0.30	5.13	-5.62	0	6	0	60	238.291	1	↓ MOL2 SDF SMILES Flexibase

41666275

Analogs

43417123
41666271
9256325
9256326

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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)	0.30	5.12	-5.5	0	6	0	60	238.291	1	↓ MOL2 SDF SMILES Flexibase

41666298

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Popular Name: ethyl ethyl

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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)	0.16	6.06	-9.8	0	8	0	86	296.327	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116278
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 = 116278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116278&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": "116278"        

    });
</script>

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