ZINC 12

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ZINC Item

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48946539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-1-ethyl-N-methyl-N-[[(2S…

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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)	1.26	4.76	-7.7	2	5	0	61	265.357	4	↓ MOL2 SDF SMILES Flexibase

48946540

Analogs

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Popular Name: 4-amino-1-ethyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-1-ethyl-N-methyl-N-[[(2R…

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)	1.26	5.46	-10.27	2	5	0	61	265.357	4	↓ MOL2 SDF SMILES Flexibase

48946541

Analogs

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Popular Name: 4-amino-N-methyl-1-propyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-N-methyl-1-propyl-N-[[(2…

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)	1.77	5.52	-7.55	2	5	0	61	279.384	5	↓ MOL2 SDF SMILES Flexibase

48946542

Analogs

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Popular Name: 4-amino-N-methyl-1-propyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-N-methyl-1-propyl-N-[[(2…

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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)	1.77	5.92	-10.13	2	5	0	61	279.384	5	↓ MOL2 SDF SMILES Flexibase

48946543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-isopropyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-1-isopropyl-N-methyl-N-[…

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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)	1.63	5.27	-7.77	2	5	0	61	279.384	4	↓ MOL2 SDF SMILES Flexibase

48946544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-isopropyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-1-isopropyl-N-methyl-N-[…

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)	1.63	5.34	-10.79	2	5	0	61	279.384	4	↓ MOL2 SDF SMILES Flexibase

48950339

Analogs

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Popular Name: 4-bromo-1-ethyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-1-ethyl-N-methyl-N-[[(2S…

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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)	2.59	7.52	-6.49	0	4	0	34	329.238	4	↓ MOL2 SDF SMILES Flexibase

48950342

Analogs

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Popular Name: 4-bromo-1-ethyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-1-ethyl-N-methyl-N-[[(2R…

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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)	2.59	8.22	-8.89	0	4	0	34	329.238	4	↓ MOL2 SDF SMILES Flexibase

48950344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-methyl-1-propyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-N-methyl-1-propyl-N-[[(2…

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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)	3.09	8.29	-6.31	0	4	0	34	343.265	5	↓ MOL2 SDF SMILES Flexibase

48950346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-methyl-1-propyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-N-methyl-1-propyl-N-[[(2…

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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)	3.09	8.68	-8.78	0	4	0	34	343.265	5	↓ MOL2 SDF SMILES Flexibase

48950348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1-isopropyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-1-isopropyl-N-methyl-N-[…

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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)	2.95	8.02	-6.44	0	4	0	34	343.265	4	↓ MOL2 SDF SMILES Flexibase

48950350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1-isopropyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-bromo-1-isopropyl-N-methyl-N-[…

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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)	2.95	8.1	-9.25	0	4	0	34	343.265	4	↓ MOL2 SDF SMILES Flexibase

49251575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-chloro-N-[[(2S)-tetrahydropyra…

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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)	1.77	3.02	-9.89	2	4	0	54	242.706	3	↓ MOL2 SDF SMILES Flexibase

49251578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[(2R)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-chloro-N-[[(2R)-tetrahydropyra…

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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)	1.77	3.08	-9.73	2	4	0	54	242.706	3	↓ MOL2 SDF SMILES Flexibase

49251593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[[(2S)-tetrahydropyra…

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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)	0.99	3.05	-19.72	2	5	0	71	250.298	4	↓ MOL2 SDF SMILES Flexibase

49251596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[[(2R)-tetrahydropyra…

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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)	0.99	3.11	-19.62	2	5	0	71	250.298	4	↓ MOL2 SDF SMILES Flexibase

49253380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-dimethyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 1,5-dimethyl-N-[[(2S)-tetrahydro…

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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)	1.45	4.64	-8.22	1	4	0	43	236.315	3	↓ MOL2 SDF SMILES Flexibase

49253383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-dimethyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 1,5-dimethyl-N-[[(2R)-tetrahydro…

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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)	1.45	4.69	-8.03	1	4	0	43	236.315	3	↓ MOL2 SDF SMILES Flexibase

42463347

Analogs

36863316
36863317

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-amino-N-methyl-N-[[(2S)-tetrah…

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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)	0.82	3.59	-13.38	3	5	0	71	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	2.28	-51.8	3	5	1	70	238.311	3	↓ MOL2 SDF SMILES Flexibase

42463348

Analogs

36863316
36863317

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]-1H-pyrrole-2-carboxamide 4-amino-N-methyl-N-[[(2R)-tetrah…

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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)	0.82	2.9	-9.97	3	5	0	71	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.63	-50.52	3	5	1	70	238.311	3	↓ MOL2 SDF SMILES Flexibase

42463349

Analogs

36863322
36863323

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N,1-dimethyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-N,1-dimethyl-N-[[(2S)-te…

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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)	0.89	3.83	-8.19	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

42463350

Analogs

36863322
36863323

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N,1-dimethyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrrole-2-carboxamide 4-amino-N,1-dimethyl-N-[[(2R)-te…

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)	0.89	3.9	-11.14	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541522
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 = 541522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541522&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": "541522"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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