ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19432134

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)	-0.05	0.14	-55.33	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-1.11	-18.92	2	5	0	75	260.359	2	↓ MOL2 SDF SMILES Flexibase

19432136

Analogs

37014326

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)	-0.05	0.36	-50.84	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-0.9	-18.2	2	5	0	75	260.359	2	↓ MOL2 SDF SMILES Flexibase

19432138

Analogs

37014326

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)	-0.05	0.36	-51.49	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-0.87	-19.28	2	5	0	75	260.359	2	↓ MOL2 SDF SMILES Flexibase

19432140

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)	-0.05	0.15	-55.75	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-1.1	-20.84	2	5	0	75	260.359	2	↓ MOL2 SDF SMILES Flexibase

36869991

Analogs

37802054
37802055
37802056
37802057
37803560

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)	-0.14	1.23	-50.69	2	5	1	71	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	0.07	-17.34	1	5	0	66	260.359	2	↓ MOL2 SDF SMILES Flexibase

36869992

Analogs

37802054
37802055
37802056
37802057
37803560

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)	-0.14	1.26	-51.21	2	5	1	71	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	0.06	-16	1	5	0	66	260.359	2	↓ MOL2 SDF SMILES Flexibase

36869993

Analogs

37802054
37802055
37802056
37802057
37803560

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)	-0.14	1.24	-49.72	2	5	1	71	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	0.03	-16.58	1	5	0	66	260.359	2	↓ MOL2 SDF SMILES Flexibase

36869994

Analogs

37802054
37802055
37802056
37802057
37803560

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)	-0.14	1.24	-48.59	2	5	1	71	261.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	0.03	-15.46	1	5	0	66	260.359	2	↓ MOL2 SDF SMILES Flexibase

36870284

Analogs

37802054
37802055
37802056
37802057
37804778

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)	0.19	1.87	-47.11	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.79	-17.2	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

36870285

Analogs

37802054
37802055
37802056
37802057
37804778

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)	0.19	1.73	-52.73	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.36	-16.58	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

36870286

Analogs

37802054
37802055
37802056
37802057
37804778

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)	0.19	1.56	-50.44	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.4	-16.1	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

36870287

Analogs

37802054
37802055
37802056
37802057
37803614

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)	0.19	1.91	-47.84	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.77	-16.65	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

67139327

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	0.90	3.12	-18.65	1	7	0	93	346.449	4	↓ MOL2 SDF SMILES Flexibase

67139329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	0.90	3.17	-19.03	1	7	0	93	346.449	4	↓ MOL2 SDF SMILES Flexibase

49519520

Analogs

42162330
42162331
37809586
37809587
37809588

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)	0.74	3.09	-47.23	2	5	1	68	289.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.02	-15.78	1	5	0	66	288.413	4	↓ MOL2 SDF SMILES Flexibase

49519521

Analogs

42162330
42162331

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)	0.74	3.11	-46.58	2	5	1	68	289.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.02	-15.76	1	5	0	66	288.413	4	↓ MOL2 SDF SMILES Flexibase

37825674

Analogs

49519520
36869991
36869992
36869993
36869994

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	2.6	-53.56	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.34	-17.46	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase

37825675

Analogs

49519520
36869991
36869992
36869993
36869994

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)	0.02	2.61	-52.77	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.35	-15.28	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase

37825676

Analogs

49519520
36869991
36869992
36869993
36869994

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)	0.02	2.55	-51.14	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.17	-16.62	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase

37825677

Analogs

49519520
36869991
36869992
36869993
36869994

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)	0.02	2.57	-53	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	1.17	-14.63	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46309
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 = 46309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46309&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": "46309"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results