ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36163543

Analogs

36163546
36163549
36163552
37841654
37841655

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide N-[(1S)-1-[(2S)-tetrahydrofuran-…

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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	5.24	-13.79	2	4	0	54	258.321	3	↓ MOL2 SDF SMILES Flexibase

36163546

Analogs

36163549
36163552
37841654
37841655
37841656

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide N-[(1R)-1-[(2S)-tetrahydrofuran-…

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)	1.99	4.69	-13.35	2	4	0	54	258.321	3	↓ MOL2 SDF SMILES Flexibase

36163549

Analogs

36163552
37841654
37841655
37841656
37841657

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide N-[(1S)-1-[(2R)-tetrahydrofuran-…

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)	1.99	4.68	-13.23	2	4	0	54	258.321	3	↓ MOL2 SDF SMILES Flexibase

36163552

Analogs

37841654
37841655
37841656
37841657
36163543

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide N-[(1R)-1-[(2R)-tetrahydrofuran-…

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)	1.99	5.24	-13.39	2	4	0	54	258.321	3	↓ MOL2 SDF SMILES Flexibase

58338556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-bromo-N-[[(2S)-tetrahydrofuran…

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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)	2.44	4.51	-15.18	2	4	0	54	323.19	3	↓ MOL2 SDF SMILES Flexibase

58338558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-bromo-N-[[(2R)-tetrahydrofuran…

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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)	2.44	4.54	-15.01	2	4	0	54	323.19	3	↓ MOL2 SDF SMILES Flexibase

62832277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-[[(2S)-tetrahydrofuran…

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)	0.71	1.76	-15.8	4	5	0	80	259.309	3	↓ MOL2 SDF SMILES Flexibase

62832278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-[[(2R)-tetrahydrofuran…

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)	0.71	1.79	-15.64	4	5	0	80	259.309	3	↓ MOL2 SDF SMILES Flexibase

62832510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide 5-amino-N-[(1S)-1-[(2S)-tetrahyd…

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)	1.04	3.11	-14.98	4	5	0	80	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide 5-amino-N-[(1R)-1-[(2S)-tetrahyd…

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)	1.04	2.56	-14.57	4	5	0	80	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide 5-amino-N-[(1S)-1-[(2R)-tetrahyd…

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)	1.04	2.55	-14.36	4	5	0	80	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-1H-indole-3-carboxamide 5-amino-N-[(1R)-1-[(2R)-tetrahyd…

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)	1.04	3.1	-14.57	4	5	0	80	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-methyl-N-[[(2S)-tetrah…

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)	0.48	4.36	-18.78	3	5	0	71	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-methyl-N-[[(2R)-tetrah…

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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)	0.48	3.7	-15.84	3	5	0	71	273.336	3	↓ MOL2 SDF SMILES Flexibase

62832779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-ethyl-N-[[(2S)-tetrahy…

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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)	0.86	5.37	-16.78	3	5	0	71	287.363	4	↓ MOL2 SDF SMILES Flexibase

62832780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 5-amino-N-ethyl-N-[[(2R)-tetrahy…

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)	0.86	4.75	-16.86	3	5	0	71	287.363	4	↓ MOL2 SDF SMILES Flexibase

48946489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 6-amino-N-methyl-N-[[(2S)-tetrah…

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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)	0.48	4.36	-17.41	3	5	0	71	273.336	3	↓ MOL2 SDF SMILES Flexibase

48946490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 6-amino-N-methyl-N-[[(2R)-tetrah…

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)	0.48	3.71	-14.42	3	5	0	71	273.336	3	↓ MOL2 SDF SMILES Flexibase

48951506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide N-methyl-N-[[(2S)-tetrahydrofura…

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)	1.43	6.5	-17.64	1	4	0	45	258.321	3	↓ MOL2 SDF SMILES Flexibase

48951508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide N-methyl-N-[[(2R)-tetrahydrofura…

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)	1.43	5.85	-14.65	1	4	0	45	258.321	3	↓ MOL2 SDF SMILES Flexibase

48952479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 6-amino-N-ethyl-N-[[(2S)-tetrahy…

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)	0.86	5.38	-15.51	3	5	0	71	287.363	4	↓ MOL2 SDF SMILES Flexibase

48952481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide 6-amino-N-ethyl-N-[[(2R)-tetrahy…

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)	0.86	4.75	-15.27	3	5	0	71	287.363	4	↓ MOL2 SDF SMILES Flexibase

48968979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide N-ethyl-N-[[(2S)-tetrahydrofuran…

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)	1.81	7.52	-15.54	1	4	0	45	272.348	4	↓ MOL2 SDF SMILES Flexibase

48968982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-indole-3-carboxamide N-ethyl-N-[[(2R)-tetrahydrofuran…

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)	1.81	6.89	-15.58	1	4	0	45	272.348	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59865
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 = 59865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59865&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": "59865"        

    });
</script>

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