ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36881162

Analogs

45604603
45604604
45604605
45604606
45604607

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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	4.41	-46.17	3	4	1	65	253.366	3	↓ MOL2 SDF SMILES Flexibase

36881164

Analogs

45604605
45604606
4723006
16137925

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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)	0.65	3.94	-41.23	3	4	1	65	253.366	2	↓ MOL2 SDF SMILES Flexibase

36881165

Analogs

4723006
16137925

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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)	0.65	3.93	-41.5	3	4	1	65	253.366	2	↓ MOL2 SDF SMILES Flexibase

36881168

Analogs

71424

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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	1.85	-41.46	3	4	1	65	197.258	1	↓ MOL2 SDF SMILES Flexibase

36881175

Analogs

45604603
45604604
45604605
45604606
45604607

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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)	1.65	5.65	-37.27	2	4	1	54	267.393	4	↓ MOL2 SDF SMILES Flexibase

36881177

Analogs

45604607
45604608
4723006
16137925

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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)	1.56	6.08	-40.94	2	4	1	54	267.393	3	↓ MOL2 SDF SMILES Flexibase

36881178

Analogs

45604605
45604606
45604607
45604608
4723006

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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)	1.56	5.63	-37	2	4	1	54	267.393	3	↓ MOL2 SDF SMILES Flexibase

36881181

Analogs

71424

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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	3.99	-42.16	2	4	1	54	211.285	2	↓ MOL2 SDF SMILES Flexibase

36881188

Analogs

45604603
45604604
45604605
45604606
45604607

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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)	2.02	6.94	-39.77	2	4	1	54	281.42	5	↓ MOL2 SDF SMILES Flexibase

36881190

Analogs

4723006
16137925

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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)	1.93	6.91	-39.54	2	4	1	54	281.42	4	↓ MOL2 SDF SMILES Flexibase

36881191

Analogs

4723006
16137925

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)	1.93	6.46	-35.69	2	4	1	54	281.42	4	↓ MOL2 SDF SMILES Flexibase

36881193

Analogs

71424

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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)	0.47	4.84	-40.81	2	4	1	54	225.312	3	↓ MOL2 SDF SMILES Flexibase

36881200

Analogs

45604603
45604604
45604605
45604606
45604607

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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)	2.53	7.71	-40.63	2	4	1	54	295.447	6	↓ MOL2 SDF SMILES Flexibase

36881201

Analogs

45604607
45604608
4723006
16137925

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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)	2.44	7.67	-40.45	2	4	1	54	295.447	5	↓ MOL2 SDF SMILES Flexibase

36881202

Analogs

45604605
45604606
4723006
16137925

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)	2.44	7.21	-36.31	2	4	1	54	295.447	5	↓ MOL2 SDF SMILES Flexibase

36881204

Analogs

71424

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)	0.97	5.59	-41.7	2	4	1	54	239.339	4	↓ MOL2 SDF SMILES Flexibase

69234446

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)	3.05	8.29	-46.47	2	4	1	54	295.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.41	-7.68	1	4	0	49	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.45	-5.62	1	4	0	49	294.439	6	↓ MOL2 SDF SMILES Flexibase

69234447

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)	3.05	8.4	-46.97	2	4	1	54	295.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.3	-7.22	1	4	0	49	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.28	-5.54	1	4	0	49	294.439	6	↓ MOL2 SDF SMILES Flexibase

63099832

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)	1.99	4.88	-8.24	1	4	0	49	292.301	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.15	-57.95	2	4	1	54	293.309	5	↓ MOL2 SDF SMILES Flexibase

70119026

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)	1.76	5.26	-9.81	1	4	0	49	262.353	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	6.12	-40.47	2	4	1	54	263.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	6.12	-40.42	2	4	1	54	263.361	3	↓ MOL2 SDF SMILES Flexibase

70304894

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)	0.82	3.83	-41.51	2	5	1	57	268.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	2.38	-6.74	1	5	0	53	267.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	4.67	-44.2	2	5	1	54	268.381	5	↓ MOL2 SDF SMILES Flexibase

49358703

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)	0.99	4.54	-10	1	6	0	76	282.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.63	-49.92	2	6	1	80	283.348	5	↓ MOL2 SDF SMILES Flexibase

49358706

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)	0.99	4.67	-11.32	1	6	0	76	282.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.7	-47.12	2	6	1	80	283.348	5	↓ MOL2 SDF SMILES Flexibase

49372182

Analogs

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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)	1.36	5.6	-11.1	1	6	0	76	296.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.63	-46.82	2	6	1	80	297.375	6	↓ MOL2 SDF SMILES Flexibase

49372184

Analogs

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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)	1.36	5.47	-9.82	1	6	0	76	296.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.55	-49.6	2	6	1	80	297.375	6	↓ MOL2 SDF SMILES Flexibase

41665953

Analogs

11639137
11639136

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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)	-1.60	6.49	-57.02	0	5	-1	78	238.263	2	↓ MOL2 SDF SMILES Flexibase

41666065

Analogs

5294203

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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)	-1.36	6.48	-57.34	0	5	-1	78	238.263	2	↓ MOL2 SDF SMILES Flexibase

41666070

Analogs

5294203

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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)	-1.36	6.28	-57.26	0	5	-1	78	238.263	2	↓ MOL2 SDF SMILES Flexibase

41666076

Analogs

5294203

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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)	-1.36	6.28	-57.27	0	5	-1	78	238.263	2	↓ MOL2 SDF SMILES Flexibase

41666081

Analogs

5294203

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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)	-1.36	6.49	-57.36	0	5	-1	78	238.263	2	↓ MOL2 SDF SMILES Flexibase

41666175

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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)	-0.91	7.14	-56.98	0	5	-1	78	252.29	3	↓ MOL2 SDF SMILES Flexibase

49554931

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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)	1.43	6.52	-37.9	2	5	1	54	296.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.53	-117.37	3	5	2	58	297.443	6	↓ MOL2 SDF SMILES Flexibase

49554932

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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)	1.43	6.68	-41.3	2	5	1	54	296.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.63	-114.55	3	5	2	58	297.443	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 123784
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 = 123784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=123784&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": "123784"        

    });
</script>

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