ZINC 12

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48452947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-fluoro-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(2-bromo-4-fluoro-phenyl)-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)	3.86	8.4	-5.85	1	3	0	32	355.232	1	↓ MOL2 SDF SMILES Flexibase

62462985

Analogs

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Popular Name: (4R)-N-(2-chloro-4-methoxy-phenyl)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (4R)-N-(2-chloro-4-methoxy-pheny…

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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)	4.68	9.04	-6.81	1	4	0	42	350.871	3	↓ MOL2 SDF SMILES Flexibase

54451727

Analogs

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Popular Name: N-(3-butoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(3-butoxyphenyl)-6,7-dihydro-4…

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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)	4.43	9.4	-8.44	1	4	0	42	330.453	5	↓ MOL2 SDF SMILES Flexibase

56692823

Analogs

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Popular Name: N-(5-acetamido-2-chloro-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(5-acetamido-2-chloro-phenyl)-…

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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)	2.78	7.09	-11.31	2	5	0	61	349.843	2	↓ MOL2 SDF SMILES Flexibase

56694707

Analogs

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Popular Name: N-[3-chloro-4-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[3-chloro-4-(methylcarbamoyl)p…

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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)	2.76	6.39	-18.89	2	5	0	61	349.843	2	↓ MOL2 SDF SMILES Flexibase

56717680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-difluoro-4-methoxy-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(3,5-difluoro-4-methoxy-phenyl…

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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)	3.20	7.13	-10.58	1	4	0	42	324.352	2	↓ MOL2 SDF SMILES Flexibase

56743424

Analogs

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Popular Name: N-[2-[2-(dimethylamino)-2-oxo-ethyl]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[2-[2-(dimethylamino)-2-oxo-et…

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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)	2.00	8.68	-15.46	1	5	0	53	343.452	3	↓ MOL2 SDF SMILES Flexibase

56752059

Analogs

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Popular Name: N-(4-methoxy-3-methyl-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(4-methoxy-3-methyl-phenyl)-6,…

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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)	3.39	7.63	-9.79	1	4	0	42	302.399	2	↓ MOL2 SDF SMILES Flexibase

56755660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methoxy-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(3-chloro-2-methoxy-phenyl)-6,…

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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)	3.60	7.66	-7.41	1	4	0	42	322.817	2	↓ MOL2 SDF SMILES Flexibase

56776238

Analogs

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Popular Name: (4R)-N-[2-(diethylcarbamoyl)phenyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (4R)-N-[2-(diethylcarbamoyl)phen…

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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)	3.69	11.31	-10.29	1	5	0	53	385.533	5	↓ MOL2 SDF SMILES Flexibase

56776240

Analogs

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Popular Name: (4S)-N-[2-(diethylcarbamoyl)phenyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide (4S)-N-[2-(diethylcarbamoyl)phen…

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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)	3.69	11.22	-13.05	1	5	0	53	385.533	5	↓ MOL2 SDF SMILES Flexibase

52468006

Analogs

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Popular Name: N-[2-(ethoxymethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[2-(ethoxymethyl)phenyl]-6,7-d…

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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)	3.24	8.59	-9.22	1	4	0	42	316.426	4	↓ MOL2 SDF SMILES Flexibase

66684839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[3-(isopropylcarbamoyl)-4-methyl-phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbo (4R)-4-ethyl-N-[3-(isopropylcarb…

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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)	4.26	9.7	-12.22	2	5	0	61	385.533	4	↓ MOL2 SDF SMILES Flexibase

66684841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[3-(isopropylcarbamoyl)-4-methyl-phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbo (4S)-4-ethyl-N-[3-(isopropylcarb…

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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)	4.26	9.69	-12.01	2	5	0	61	385.533	4	↓ MOL2 SDF SMILES Flexibase

64543581

Analogs

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Popular Name: N-[3-(isopropoxymethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[3-(isopropoxymethyl)phenyl]-6…

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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)	3.63	9.05	-9.28	1	4	0	42	330.453	4	↓ MOL2 SDF SMILES Flexibase

69773090

Analogs

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Popular Name: N-[5-carbamoyl-2-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[5-carbamoyl-2-(dimethylamino)…

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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)	1.81	5.59	-17.7	3	6	0	79	344.44	3	↓ MOL2 SDF SMILES Flexibase

49357468

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(2,5-dimethylphenyl)-6,7-dihyd…

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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)	3.78	9.07	-9.29	1	3	0	32	286.4	1	↓ MOL2 SDF SMILES Flexibase

49357740

Analogs

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Popular Name: N-(2-iodophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(2-iodophenyl)-6,7-dihydro-4H-…

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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)	3.99	8.81	-6.6	1	3	0	32	384.242	1	↓ MOL2 SDF SMILES Flexibase

49357899

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(2-chloro-4-methyl-phenyl)-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)	4.01	8.87	-6.78	1	3	0	32	306.818	1	↓ MOL2 SDF SMILES Flexibase

41637746

Analogs

41705748
41705751

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Popular Name: N-(4-acetylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(4-acetylphenyl)-6,7-dihydro-4…

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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)	2.86	8.03	-15.48	1	4	0	49	300.383	2	↓ MOL2 SDF SMILES Flexibase

41639075

Analogs

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Popular Name: N-(3-acetylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(3-acetylphenyl)-6,7-dihydro-4…

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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)	2.83	8.08	-11.29	1	4	0	49	300.383	2	↓ MOL2 SDF SMILES Flexibase

49414565

Analogs

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Popular Name: N-(2,3-difluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-(2,3-difluorophenyl)-6,7-dihyd…

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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)	3.19	7.76	-7.23	1	3	0	32	294.326	1	↓ MOL2 SDF SMILES Flexibase

41705740

Analogs

43144329
43274796
43329741
43333623
10463990

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Popular Name: N-[3-[(1S)-1-hydroxyethyl]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[3-[(1S)-1-hydroxyethyl]phenyl…

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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)	2.50	5.78	-10.73	2	4	0	53	302.399	2	↓ MOL2 SDF SMILES Flexibase

41705744

Analogs

43144329
43274796
43329741
43333623
10463990

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-hydroxyethyl]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[3-[(1R)-1-hydroxyethyl]phenyl…

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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)	2.50	5.76	-10.8	2	4	0	53	302.399	2	↓ MOL2 SDF SMILES Flexibase

41705748

Analogs

43144329
48343874
48470415
32779436
41637746

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(1S)-1-hydroxyethyl]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[4-[(1S)-1-hydroxyethyl]phenyl…

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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)	2.52	5.79	-9.97	2	4	0	53	302.399	2	↓ MOL2 SDF SMILES Flexibase

41705751

Analogs

43144329
48343874
48470415
32779436
41637746

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(1R)-1-hydroxyethyl]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide N-[4-[(1R)-1-hydroxyethyl]phenyl…

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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)	2.52	5.74	-9.94	2	4	0	53	302.399	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3490
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 = 3490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3490&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": "3490"        

    });
</script>

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