ZINC 12

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ZINC Item

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50655067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1S)-1-cyclopropylethyl]-2-(m…

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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)	1.84	4.18	-12.64	2	6	0	76	294.38	5	↓ MOL2 SDF SMILES Flexibase

50655069

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1R)-1-cyclopropylethyl]-2-(m…

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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)	1.84	3.86	-12.43	2	6	0	76	294.38	5	↓ MOL2 SDF SMILES Flexibase

50655072

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-2-(ethylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1S)-1-cyclopropylethyl]-2-(e…

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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)	2.21	5	-12.39	2	6	0	76	308.407	6	↓ MOL2 SDF SMILES Flexibase

50655073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-2-(ethylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1R)-1-cyclopropylethyl]-2-(e…

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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)	2.21	4.71	-12.21	2	6	0	76	308.407	6	↓ MOL2 SDF SMILES Flexibase

50655131

Analogs

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Popular Name: 2-amino-N-[(1S)-1-cyclopropylethyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-[(1S)-1-cyclopropyleth…

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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)	1.46	3.05	-12.24	3	6	0	89	280.353	4	↓ MOL2 SDF SMILES Flexibase

50655132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R)-1-cyclopropylethyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-[(1R)-1-cyclopropyleth…

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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)	1.46	2.84	-12.05	3	6	0	89	280.353	4	↓ MOL2 SDF SMILES Flexibase

50658164

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-N-methyl-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1S)-1-cyclopropylethyl]-N-me…

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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)	2.08	5.83	-12.96	1	6	0	67	308.407	5	↓ MOL2 SDF SMILES Flexibase

50658166

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-N-methyl-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-[(1R)-1-cyclopropylethyl]-N-me…

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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)	2.08	5.87	-13.17	1	6	0	67	308.407	5	↓ MOL2 SDF SMILES Flexibase

50658212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S)-1-cyclopropylethyl]-N-methyl-imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-[(1S)-1-cyclopropyleth…

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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)	1.71	4.8	-12.48	2	6	0	81	294.38	4	↓ MOL2 SDF SMILES Flexibase

50658214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R)-1-cyclopropylethyl]-N-methyl-imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-[(1R)-1-cyclopropyleth…

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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)	1.71	4.85	-12.71	2	6	0	81	294.38	4	↓ MOL2 SDF SMILES Flexibase

50662443

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-methyl-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-(cyclopropylmethyl)-N-methyl-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)	1.75	5.12	-12.72	1	6	0	67	294.38	5	↓ MOL2 SDF SMILES Flexibase

50662446

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(ethylamino)-N-methyl-imidazo[1,2-a]pyridine-3-sulfonamide N-(cyclopropylmethyl)-2-(ethylam…

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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)	2.13	5.96	-12.6	1	6	0	67	308.407	6	↓ MOL2 SDF SMILES Flexibase

50662481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(cyclopropylmethyl)-N-methyl-imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-(cyclopropylmethyl)-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)	1.38	4.5	-13.1	2	6	0	81	280.353	4	↓ MOL2 SDF SMILES Flexibase

69238115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(cyclopropylmethyl)-N-ethyl-imidazo[1,2-a]pyridine-3-sulfonamide 2-chloro-N-(cyclopropylmethyl)-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	6.62	-13.57	0	5	0	55	313.81	5	↓ MOL2 SDF SMILES Flexibase

69238928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-ethyl-2-hydrazino-imidazo[1,2-a]pyridine-3-sulfonamide N-(cyclopropylmethyl)-N-ethyl-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)	1.51	4.94	-13.34	3	7	0	93	309.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	4.76	-44.29	4	7	1	94	310.403	6	↓ MOL2 SDF SMILES Flexibase

69264532

Analogs

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Popular Name: 2-amino-N-(cyclopropylmethyl)-N-ethyl-imidazo[1,2-a]pyridine-3-sulfonamide 2-amino-N-(cyclopropylmethyl)-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)	1.75	5.24	-12.7	2	6	0	81	294.38	5	↓ MOL2 SDF SMILES Flexibase

69264663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-ethyl-2-(methylamino)imidazo[1,2-a]pyridine-3-sulfonamide N-(cyclopropylmethyl)-N-ethyl-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)	2.13	6.41	-13.11	1	6	0	67	308.407	6	↓ MOL2 SDF SMILES Flexibase

49239464

Analogs

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Popular Name: 2-chloro-N-[[(1S,2R)-2-methylcyclopropyl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-chloro-N-[[(1S,2R)-2-methylcyc…

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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)	2.94	4.56	-12.81	1	5	0	63	299.783	4	↓ MOL2 SDF SMILES Flexibase

49239466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[[(1S,2S)-2-methylcyclopropyl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-chloro-N-[[(1S,2S)-2-methylcyc…

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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)	2.94	4.64	-12.78	1	5	0	63	299.783	4	↓ MOL2 SDF SMILES Flexibase

49239468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[[(1R,2R)-2-methylcyclopropyl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-chloro-N-[[(1R,2R)-2-methylcyc…

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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)	2.94	4.65	-12.92	1	5	0	63	299.783	4	↓ MOL2 SDF SMILES Flexibase

49239470

Analogs

37995477
37995478

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[[(1R,2S)-2-methylcyclopropyl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide 2-chloro-N-[[(1R,2S)-2-methylcyc…

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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)	2.94	4.57	-12.91	1	5	0	63	299.783	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12591
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 = 12591 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12591&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": "12591"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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