ZINC 12

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ZINC Item

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61364966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-N-[(4R)-4,5,6,7-tetrahy…

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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)	1.95	6.26	-8.59	1	3	0	42	292.791	2	↓ MOL2 SDF SMILES Flexibase

61364968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-N-[(4S)-4,5,6,7-tetrahy…

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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)	1.95	6.08	-8.74	1	3	0	42	292.791	2	↓ MOL2 SDF SMILES Flexibase

61364980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2,6-dichloro-N-[(4R)-4,5,6,7-tet…

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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)	2.97	6.66	-8.52	1	3	0	42	327.236	2	↓ MOL2 SDF SMILES Flexibase

61364982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2,6-dichloro-N-[(4S)-4,5,6,7-tet…

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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)	2.97	6.49	-8.52	1	3	0	42	327.236	2	↓ MOL2 SDF SMILES Flexibase

61365002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-fluoro-N-[(4R)-4,5,6,7-tetrahy…

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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)	1.44	5.77	-9.08	1	3	0	42	276.336	2	↓ MOL2 SDF SMILES Flexibase

61365003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-fluoro-N-[(4S)-4,5,6,7-tetrahy…

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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)	1.44	5.6	-9.17	1	3	0	42	276.336	2	↓ MOL2 SDF SMILES Flexibase

61373598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-amino-N-[(4R)-4,5,6,7-tetrahyd…

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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)	0.76	4.58	-10.85	3	4	0	68	273.361	2	↓ MOL2 SDF SMILES Flexibase

61373599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-amino-N-[(4S)-4,5,6,7-tetrahyd…

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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)	0.76	4.41	-10.81	3	4	0	68	273.361	2	↓ MOL2 SDF SMILES Flexibase

61373663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(4R)-4,5,6,7…

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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	4.99	-8.94	3	4	0	68	307.806	2	↓ MOL2 SDF SMILES Flexibase

61373665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(4S)-4,5,6,7…

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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	4.82	-9.03	3	4	0	68	307.806	2	↓ MOL2 SDF SMILES Flexibase

61373686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-(methylamino)-N-[(4R)-4,5,6,7-…

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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)	1.13	5.48	-11.03	2	4	0	54	287.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.95	-38.53	3	4	1	55	288.396	3	↓ MOL2 SDF SMILES Flexibase

61373688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-(methylamino)-N-[(4S)-4,5,6,7-…

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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)	1.13	5.31	-11	2	4	0	54	287.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.79	-38.35	3	4	1	55	288.396	3	↓ MOL2 SDF SMILES Flexibase

61373689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-(ethylamino)-N-[(4R)-4,5,6,7-t…

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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)	1.50	6.28	-10.66	2	4	0	54	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	6.76	-38.01	3	4	1	55	302.423	4	↓ MOL2 SDF SMILES Flexibase

61373690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-(ethylamino)-N-[(4S)-4,5,6,7-t…

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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)	1.50	6.12	-10.56	2	4	0	54	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	6.59	-37.8	3	4	1	55	302.423	4	↓ MOL2 SDF SMILES Flexibase

61373700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(methylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-6-(methylamino)-N-[(4R)…

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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)	2.15	5.89	-8.91	2	4	0	54	321.833	3	↓ MOL2 SDF SMILES Flexibase

61373703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(methylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-6-(methylamino)-N-[(4S)…

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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)	2.15	5.73	-9.02	2	4	0	54	321.833	3	↓ MOL2 SDF SMILES Flexibase

61374243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-hydrazino-N-[(4R)-4,5,6,7-tetr…

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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)	0.52	4.47	-11.6	4	5	0	80	288.376	3	↓ MOL2 SDF SMILES Flexibase

61374244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-hydrazino-N-[(4S)-4,5,6,7-tetr…

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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)	0.52	4.31	-11.45	4	5	0	80	288.376	3	↓ MOL2 SDF SMILES Flexibase

61374278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-hydrazino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-6-hydrazino-N-[(4R)-4,5…

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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)	1.53	4.89	-9.79	4	5	0	80	322.821	3	↓ MOL2 SDF SMILES Flexibase

61374281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-hydrazino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-4-carboxamide 2-chloro-6-hydrazino-N-[(4S)-4,5…

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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)	1.53	4.73	-9.79	4	5	0	80	322.821	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212057
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 = 212057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212057&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": "212057"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results