ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36136448

Analogs

37817294
37817295
37817296
37817297

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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)	2.33	7.85	-37.18	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.72	-9.44	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136450

Analogs

37817294
37817295
37817296
37817297

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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)	2.33	7.93	-38	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.7	-9.29	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136452

Analogs

37817294
37817295
37817296
37817297

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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)	2.33	7.91	-38.02	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.65	-8.68	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

36136454

Analogs

37817294
37817295
37817296
37817297

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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)	2.33	7.85	-37.2	2	3	1	37	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.67	-8.7	1	3	0	32	258.365	2	↓ MOL2 SDF SMILES Flexibase

37816224

Analogs

37007266
37007267
37007268
37007269

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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	8.37	-36.73	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.24	-9.02	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37816225

Analogs

37007266
37007267
37007268
37007269

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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	8.45	-36.84	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.22	-8.71	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37816226

Analogs

37007266
37007267
37007268
37007269

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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	8.43	-36.39	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.17	-8.36	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37816227

Analogs

37007266
37007267
37007268
37007269

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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	8.36	-36.72	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.19	-8.16	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37817180

Analogs

49092530
49092533

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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)	2.96	8.24	-38.99	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.1	-9.21	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37817181

Analogs

49092530
49092533

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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)	2.96	8.4	-40.5	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.15	-9.52	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37817182

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)	2.96	8.29	-41	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.04	-8.46	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37817183

Analogs

49092530
49092533

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)	2.96	8.3	-38.99	2	3	1	37	293.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.13	-8.91	1	3	0	32	292.81	2	↓ MOL2 SDF SMILES Flexibase

37817294

Analogs

49092541
36136448
36136450
36136452
36136454

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)	2.73	8.34	-37.62	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.2	-9.67	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase

37817295

Analogs

49092541
36136448
36136450
36136452
36136454

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)	2.73	8.44	-38.43	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.21	-9.49	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase

37817296

Analogs

49092541
36136448
36136450
36136452
36136454

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)	2.73	8.39	-38.43	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.14	-8.95	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase

37817297

Analogs

49092541
36136448
36136450
36136452
36136454

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)	2.73	8.37	-37.59	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.19	-8.85	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase

37817408

Analogs

48374469
48374470
49092554
49092557

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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)	3.11	8.46	-36.64	2	3	1	37	338.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.34	-8.89	1	3	0	32	337.261	2	↓ MOL2 SDF SMILES Flexibase

37817409

Analogs

48374469
48374470
49092554
49092557

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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)	3.11	8.55	-36.66	2	3	1	37	338.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.32	-8.61	1	3	0	32	337.261	2	↓ MOL2 SDF SMILES Flexibase

37817410

Analogs

48374469
48374470
49092554
49092557

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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)	3.11	8.53	-36.36	2	3	1	37	338.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.27	-8.28	1	3	0	32	337.261	2	↓ MOL2 SDF SMILES Flexibase

37817411

Analogs

48374469
48374470
49092554
49092557

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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)	3.11	8.47	-36.65	2	3	1	37	338.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.3	-8.1	1	3	0	32	337.261	2	↓ MOL2 SDF SMILES Flexibase

37821749

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)	3.61	8.83	-38.26	2	3	1	37	328.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.7	-9.25	1	3	0	32	327.255	2	↓ MOL2 SDF SMILES Flexibase

37821750

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)	3.61	8.9	-38.38	2	3	1	37	328.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.67	-8.87	1	3	0	32	327.255	2	↓ MOL2 SDF SMILES Flexibase

37821751

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)	3.61	8.89	-38.04	2	3	1	37	328.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.63	-8.51	1	3	0	32	327.255	2	↓ MOL2 SDF SMILES Flexibase

37821752

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)	3.61	8.82	-38.26	2	3	1	37	328.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.65	-8.35	1	3	0	32	327.255	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65786
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 = 65786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65786&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": "65786"        

    });
</script>

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