ZINC 12

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ZINC Item

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68849370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanol (1S,2R)-2-[3-(2,2-dimethylpropyl…

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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)	3.16	4.29	-7.26	1	4	0	59	252.358	3	↓ MOL2 SDF SMILES Flexibase

68849373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanol (1S,2S)-2-[3-(2,2-dimethylpropyl…

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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)	3.16	3.28	-7.29	1	4	0	59	252.358	3	↓ MOL2 SDF SMILES Flexibase

68849374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanol (1R,2R)-2-[3-(2,2-dimethylpropyl…

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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)	3.16	3.25	-7.11	1	4	0	59	252.358	3	↓ MOL2 SDF SMILES Flexibase

68849377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanol (1R,2S)-2-[3-(2,2-dimethylpropyl…

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)	3.16	4.29	-7.32	1	4	0	59	252.358	3	↓ MOL2 SDF SMILES Flexibase

68849441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-cycloheptanamine (1R,2S)-2-[3-(2,2-dimethylpropyl…

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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)	3.95	6.63	-34.39	2	4	1	56	280.436	5	↓ MOL2 SDF SMILES Flexibase

68849442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-cycloheptanamine (1S,2S)-2-[3-(2,2-dimethylpropyl…

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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)	3.95	6.37	-34.56	2	4	1	56	280.436	5	↓ MOL2 SDF SMILES Flexibase

68849445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-cycloheptanamine (1R,2R)-2-[3-(2,2-dimethylpropyl…

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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)	3.95	6.24	-36.21	2	4	1	56	280.436	5	↓ MOL2 SDF SMILES Flexibase

68849446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-cycloheptanamine (1S,2R)-2-[3-(2,2-dimethylpropyl…

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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)	3.95	6.36	-36.91	2	4	1	56	280.436	5	↓ MOL2 SDF SMILES Flexibase

68849454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-cycloheptanamine (1S,2R)-2-[3-(2,2-dimethylpropyl…

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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)	3.58	5.54	-38.11	2	4	1	56	266.409	4	↓ MOL2 SDF SMILES Flexibase

68849456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-cycloheptanamine (1S,2S)-2-[3-(2,2-dimethylpropyl…

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)	3.58	5.51	-36.15	2	4	1	56	266.409	4	↓ MOL2 SDF SMILES Flexibase

68849457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-cycloheptanamine (1R,2R)-2-[3-(2,2-dimethylpropyl…

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)	3.58	5.43	-37.35	2	4	1	56	266.409	4	↓ MOL2 SDF SMILES Flexibase

68849462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-cycloheptanamine (1R,2S)-2-[3-(2,2-dimethylpropyl…

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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)	3.58	5.85	-35.18	2	4	1	56	266.409	4	↓ MOL2 SDF SMILES Flexibase

68849566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-propyl-cycloheptanamine (1R,2S)-2-[3-(2,2-dimethylpropyl…

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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)	4.46	7.38	-34.84	2	4	1	56	294.463	6	↓ MOL2 SDF SMILES Flexibase

68849569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-propyl-cycloheptanamine (1S,2S)-2-[3-(2,2-dimethylpropyl…

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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)	4.46	7.13	-34.98	2	4	1	56	294.463	6	↓ MOL2 SDF SMILES Flexibase

68849571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-propyl-cycloheptanamine (1R,2R)-2-[3-(2,2-dimethylpropyl…

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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)	4.46	7	-36.83	2	4	1	56	294.463	6	↓ MOL2 SDF SMILES Flexibase

68849573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-propyl-cycloheptanamine (1S,2R)-2-[3-(2,2-dimethylpropyl…

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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)	4.46	7.11	-37.27	2	4	1	56	294.463	6	↓ MOL2 SDF SMILES Flexibase

68849639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanamine (1S,2R)-2-[3-(2,2-dimethylpropyl…

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)	2.67	3.75	-42.79	3	4	1	67	252.382	3	↓ MOL2 SDF SMILES Flexibase

68849641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanamine (1S,2S)-2-[3-(2,2-dimethylpropyl…

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)	2.67	3.89	-38.85	3	4	1	67	252.382	3	↓ MOL2 SDF SMILES Flexibase

68849645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanamine (1R,2R)-2-[3-(2,2-dimethylpropyl…

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)	2.67	3.89	-38.76	3	4	1	67	252.382	3	↓ MOL2 SDF SMILES Flexibase

68849647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cycloheptanamine (1R,2S)-2-[3-(2,2-dimethylpropyl…

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)	2.67	3.75	-42.82	3	4	1	67	252.382	3	↓ MOL2 SDF SMILES Flexibase

42436302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]cycloheptanamine 1-[3-(2-methoxyethyl)-1,2,4-oxad…

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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)	2.06	1.44	-49.68	3	5	1	76	240.327	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 158851
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 = 158851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=158851&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": "158851"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results