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

36756662

Analogs

42460746
42796959
42796964
44834781

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)	-0.31	3.64	-45.04	0	6	-1	83	235.219	2	↓ MOL2 SDF SMILES Flexibase

36756681

Analogs

44819767
44819768
44819769
49087463
49087464

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)	0.42	5.11	-44.65	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756682

Analogs

44819767
44819768
44819769
49087463
49087464

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)	0.42	5.3	-44.83	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756683

Analogs

44819767
44819768
44819769
49087463
49087464

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)	0.42	5.28	-44.69	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756688

Analogs

44819767
44819768
44819769
49087463
49087464

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)	0.06	4.35	-44.82	0	6	-1	83	249.246	2	↓ MOL2 SDF SMILES Flexibase

36756689

Analogs

44819767
44819768
44819769
49087463
49087464

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.06	4.38	-44.94	0	6	-1	83	249.246	2	↓ MOL2 SDF SMILES Flexibase

36756952

Analogs

42796959
42796964
49377694

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)	0.02	4.27	-45.05	0	6	-1	83	249.246	2	↓ MOL2 SDF SMILES Flexibase

36756953

Analogs

42796959
42796964
49377694

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)	0.02	4.18	-44.48	0	6	-1	83	249.246	2	↓ MOL2 SDF SMILES Flexibase

36756955

Analogs

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)	0.39	5.16	-45.13	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756956

Analogs

49090241
49090242
49090243
49090244

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)	0.39	4.96	-45.26	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756957

Analogs

49090241
49090242
49090243
49090244

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)	0.39	5.03	-44.98	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

36756958

Analogs

49090241
49090242
49090243
49090244

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)	0.39	5.14	-45	0	6	-1	83	263.273	2	↓ MOL2 SDF SMILES Flexibase

49377694

Analogs

36756720
36756721
36756952
36756953

Draw Identity 99% 90% 80% 70%

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)	0.76	4.91	-8.22	0	6	0	69	278.308	3	↓ MOL2 SDF SMILES Flexibase

41681380

Analogs

42451921
42451923
42451925
42451927
43702681

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)	1.34	3.91	-10.37	1	5	0	63	250.298	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	2.93	-30.63	1	5	0	67	250.298	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.92	-51.45	0	5	-1	65	249.29	1	↓ MOL2 SDF SMILES Flexibase

41681381

Analogs

42451921
42451923
42451925
42451927
43702681

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.34	3.48	-11.36	1	5	0	63	250.298	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	2.93	-30.28	1	5	0	67	250.298	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.43	-51.46	0	5	-1	65	249.29	1	↓ MOL2 SDF SMILES Flexibase

41684753

Analogs

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)	1.19	6.49	-42.1	0	6	-1	83	291.327	2	↓ MOL2 SDF SMILES Flexibase

41684754

Analogs

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)	1.19	6.57	-41.99	0	6	-1	83	291.327	2	↓ MOL2 SDF SMILES Flexibase

41684757

Analogs

44819767
44819768
44819769
49087463
49087464

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.87	5.93	-45	0	6	-1	83	277.3	2	↓ MOL2 SDF SMILES Flexibase

41684758

Analogs

44819767
44819768
44819769
49087463
49087464

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.87	5.9	-44.9	0	6	-1	83	277.3	2	↓ MOL2 SDF SMILES Flexibase

42451921

Analogs

44414826
51817040
41681380
41681381
42425314

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)	1.40	4.12	-10.38	1	5	0	63	250.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.18	-28.75	1	5	0	67	250.298	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.13	-52.28	0	5	-1	65	249.29	2	↓ MOL2 SDF SMILES Flexibase

42451923

Analogs

44414826
51817040
41681380
41681381
42425314

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.40	3.44	-9.93	1	5	0	63	250.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.33	-38.55	1	5	0	67	250.298	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.45	-50.87	0	5	-1	65	249.29	2	↓ MOL2 SDF SMILES Flexibase

42451925

Analogs

44414826
51817040
41681380
41681381
42425314

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.40	3.46	-9.97	1	5	0	63	250.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.24	-38.47	1	5	0	67	250.298	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.47	-50.84	0	5	-1	65	249.29	2	↓ MOL2 SDF SMILES Flexibase

42451927

Analogs

44414826
51817040
41681380
41681381
42425314

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.40	3.67	-11.32	1	5	0	63	250.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	3.13	-29.78	1	5	0	67	250.298	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.63	-52.05	0	5	-1	65	249.29	2	↓ MOL2 SDF SMILES Flexibase

42463134

Analogs

2003728

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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)	0.98	2.72	-10.22	1	5	0	63	236.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.64	-38.66	1	5	0	67	236.271	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.73	-50.67	0	5	-1	65	235.263	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111899
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 = 111899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111899&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": "111899"        

    });
</script>

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