ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61700694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methyl-aniline 5-(6,7-dihydro-4H-thieno[3,2-c]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)	3.17	6.8	-4.89	2	2	0	29	244.363	1	↓ MOL2 SDF SMILES Flexibase

61701808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]aniline 2-methyl-5-[(4S)-4-methyl-6,7-di…

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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)	3.73	7.45	-4.6	2	2	0	29	258.39	1	↓ MOL2 SDF SMILES Flexibase

61701809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]aniline 2-methyl-5-[(4R)-4-methyl-6,7-di…

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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)	3.73	7.42	-3.71	2	2	0	29	258.39	1	↓ MOL2 SDF SMILES Flexibase

35631155

Analogs

42772662
42772668
42772672
42772676

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-6-fluoro-phenyl]ethanol (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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	7.29	-6.03	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631156

Analogs

42772662
42772668
42772672
42772676

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-6-fluoro-phenyl]ethanol (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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	7.31	-5.85	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631157

Analogs

42770690
42770694
42772655
42772658
42772672

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]ethanol (1S)-1-[4-(6,7-dihydro-4H-thieno…

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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)	2.87	6.35	-6.09	1	2	0	23	259.374	2	↓ MOL2 SDF SMILES Flexibase

35631158

Analogs

42770690
42770694
42772655
42772658
42772672

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]ethanol (1R)-1-[4-(6,7-dihydro-4H-thieno…

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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)	2.87	6.3	-6.19	1	2	0	23	259.374	2	↓ MOL2 SDF SMILES Flexibase

35631159

Analogs

42772672
42772676
42772751
42772754

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluoro-phenyl]ethanol (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.96	6.95	-4.36	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631160

Analogs

42772672
42772676
42772751
42772754

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluoro-phenyl]ethanol (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.96	6.97	-4.42	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631161

Analogs

42772648
42772652

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-fluoro-phenyl]ethanol (1S)-1-[4-(6,7-dihydro-4H-thieno…

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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)	2.96	6.84	-5.21	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631162

Analogs

42772648
42772652

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-fluoro-phenyl]ethanol (1R)-1-[4-(6,7-dihydro-4H-thieno…

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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)	2.96	6.79	-5.23	1	2	0	23	277.364	2	↓ MOL2 SDF SMILES Flexibase

35631163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-nitro-phenyl]ethanol (1S)-1-[4-(6,7-dihydro-4H-thieno…

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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	8.02	-7.25	1	5	0	69	304.371	3	↓ MOL2 SDF SMILES Flexibase

35631164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-nitro-phenyl]ethanol (1R)-1-[4-(6,7-dihydro-4H-thieno…

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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	7.99	-7.3	1	5	0	69	304.371	3	↓ MOL2 SDF SMILES Flexibase

52840064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitro-aniline 2-(6,7-dihydro-4H-thieno[3,2-c]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)	2.68	7.6	-6.57	2	5	0	75	275.333	2	↓ MOL2 SDF SMILES Flexibase

52841237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitro-aniline 2-[(4R)-4-methyl-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)	3.23	7.84	-6.41	2	5	0	75	289.36	2	↓ MOL2 SDF SMILES Flexibase

52841240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitro-aniline 2-[(4S)-4-methyl-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)	3.23	8.32	-6.25	2	5	0	75	289.36	2	↓ MOL2 SDF SMILES Flexibase

52856410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(4-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4R)-5-(4-chloro-2-cyano-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)	3.10	10.24	-55.92	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

52856412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(4-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4S)-5-(4-chloro-2-cyano-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)	3.10	9.75	-43.6	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

52856740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanamine [5-chloro-2-(6,7-dihydro-4H-thie…

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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)	3.10	7.45	-49.61	3	2	1	31	279.816	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.05	-3.14	2	2	0	29	278.808	2	↓ MOL2 SDF SMILES Flexibase

52857312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzenecarbothioamide 5-chloro-2-(6,7-dihydro-4H-thien…

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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)	3.71	8.53	-8.23	2	2	0	29	308.859	2	↓ MOL2 SDF SMILES Flexibase

52857573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]phenyl]methanamine [5-chloro-2-[(4R)-4-methyl-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)	3.66	7.76	-48.78	3	2	1	31	293.843	2	↓ MOL2 SDF SMILES Flexibase

52857574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]phenyl]methanamine [5-chloro-2-[(4S)-4-methyl-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)	3.66	8	-42.03	3	2	1	31	293.843	2	↓ MOL2 SDF SMILES Flexibase

52858961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzenecarbothioamide 5-chloro-2-[(4R)-4-methyl-6,7-di…

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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)	4.27	8.72	-8.12	2	2	0	29	322.886	2	↓ MOL2 SDF SMILES Flexibase

52858962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzenecarbothioamide 5-chloro-2-[(4S)-4-methyl-6,7-di…

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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)	4.27	8.37	-6.51	2	2	0	29	322.886	2	↓ MOL2 SDF SMILES Flexibase

52859498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile 5-chloro-2-(6,7-dihydro-4H-thien…

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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)	3.67	9.71	-5.46	0	2	0	27	274.776	1	↓ MOL2 SDF SMILES Flexibase

52859742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzonitrile 5-chloro-2-[(4R)-4-methyl-6,7-di…

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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)	4.23	9.95	-5.44	0	2	0	27	288.803	1	↓ MOL2 SDF SMILES Flexibase

52859743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzonitrile 5-chloro-2-[(4S)-4-methyl-6,7-di…

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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)	4.23	10.19	-5.08	0	2	0	27	288.803	1	↓ MOL2 SDF SMILES Flexibase

52859981

Analogs

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Popular Name: 5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzamidine 5-chloro-2-(6,7-dihydro-4H-thien…

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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)	2.30	6.97	-35.86	4	3	1	55	292.815	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	8.03	-3.77	3	3	0	53	291.807	2	↓ MOL2 SDF SMILES Flexibase

52860180

Analogs

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Popular Name: 5-chloro-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 5-chloro-2-[(4R)-4-methyl-6,7-di…

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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	7.2	-35.78	4	3	1	55	306.842	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.25	-3.67	3	3	0	53	305.834	2	↓ MOL2 SDF SMILES Flexibase

52860181

Analogs

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Popular Name: 5-chloro-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 5-chloro-2-[(4S)-4-methyl-6,7-di…

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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	7.18	-35.83	4	3	1	55	306.842	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.74	-2.97	3	3	0	53	305.834	2	↓ MOL2 SDF SMILES Flexibase

52860483

Analogs

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Popular Name: 5-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N'-hydroxy-benzamidine 5-chloro-2-(6,7-dihydro-4H-thien…

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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)	2.23	5.96	-7.04	3	4	0	62	307.806	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.82	-36.96	4	4	1	63	308.814	2	↓ MOL2 SDF SMILES Flexibase

52860692

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 5-chloro-N'-hydroxy-2-[(4R)-4-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)	2.79	7.21	-4.73	3	4	0	62	321.833	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.16	-33.66	4	4	1	63	322.841	2	↓ MOL2 SDF SMILES Flexibase

52860693

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 5-chloro-N'-hydroxy-2-[(4S)-4-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)	2.79	7.63	-4.11	3	4	0	62	321.833	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.17	-33.76	4	4	1	63	322.841	2	↓ MOL2 SDF SMILES Flexibase

52903376

Analogs

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Popular Name: (4R)-5-(3-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4R)-5-(3-chloro-2-cyano-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)	3.07	10.15	-60.62	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

52903378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(3-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4S)-5-(3-chloro-2-cyano-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)	3.07	9.65	-45.99	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

52903778

Analogs

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Popular Name: 2-chloro-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzenecarbothioamide 2-chloro-6-(6,7-dihydro-4H-thien…

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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	8.44	-10.92	2	2	0	29	308.859	2	↓ MOL2 SDF SMILES Flexibase

52904014

Analogs

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Popular Name: 2-chloro-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N'-hydroxy-benzamidine 2-chloro-6-(6,7-dihydro-4H-thien…

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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)	2.20	5.43	-7.3	3	4	0	62	307.806	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	5.48	-33.63	4	4	1	63	308.814	2	↓ MOL2 SDF SMILES Flexibase

52904594

Analogs

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Popular Name: 2-chloro-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzamidine 2-chloro-6-(6,7-dihydro-4H-thien…

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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)	2.27	6.61	-32.01	4	3	1	55	292.815	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.59	-5.98	3	3	0	53	291.807	2	↓ MOL2 SDF SMILES Flexibase

52905845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 2-chloro-6-[(4R)-4-methyl-6,7-di…

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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	6.9	-31.18	4	3	1	55	306.842	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.84	-5.71	3	3	0	53	305.834	2	↓ MOL2 SDF SMILES Flexibase

52905847

Analogs

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Popular Name: 2-chloro-6-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 2-chloro-6-[(4S)-4-methyl-6,7-di…

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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	7.15	-32.1	4	3	1	55	306.842	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.29	-5.37	3	3	0	53	305.834	2	↓ MOL2 SDF SMILES Flexibase

52905851

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 2-chloro-N'-hydroxy-6-[(4R)-4-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)	2.76	5.79	-7.08	3	4	0	62	321.833	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.88	-29.51	4	4	1	63	322.841	2	↓ MOL2 SDF SMILES Flexibase

52905853

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzamidine 2-chloro-N'-hydroxy-6-[(4S)-4-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)	2.76	6.23	-6.47	3	4	0	62	321.833	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	6.14	-30.33	4	4	1	63	322.841	2	↓ MOL2 SDF SMILES Flexibase

52907311

Analogs

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Popular Name: 2-chloro-6-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzenecarbothioamide 2-chloro-6-[(4R)-4-methyl-6,7-di…

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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)	4.25	8.7	-10.73	2	2	0	29	322.886	2	↓ MOL2 SDF SMILES Flexibase

52907313

Analogs

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Popular Name: 2-chloro-6-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]benzenecarbothioamide 2-chloro-6-[(4S)-4-methyl-6,7-di…

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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)	4.25	9.12	-11.41	2	2	0	29	322.886	2	↓ MOL2 SDF SMILES Flexibase

53555665

Analogs

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Popular Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-3-nitro-benzamide 4-(6,7-dihydro-4H-thieno[3,2-c]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)	2.39	8.11	-14.9	1	6	0	78	317.37	3	↓ MOL2 SDF SMILES Flexibase

12536569

Analogs

12536570

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Popular Name: N-tert-butyl-4-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-nitro-benzenesulfonamide N-tert-butyl-4-[(4S)-4-methyl-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)	4.01	7.47	-13.22	1	7	0	95	409.533	5	↓ MOL2 SDF SMILES Flexibase

12536570

Analogs

21639166
21639172
12536569

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Popular Name: N-tert-butyl-4-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-nitro-benzenesulfonamide N-tert-butyl-4-[(4R)-4-methyl-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)	4.01	7.5	-13.39	1	7	0	95	409.533	5	↓ MOL2 SDF SMILES Flexibase

62785023

Analogs

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Popular Name: (4R)-5-(5-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4R)-5-(5-chloro-2-cyano-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)	3.10	10.25	-55.57	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

62785024

Analogs

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Popular Name: (4S)-5-(5-chloro-2-cyano-phenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4S)-5-(5-chloro-2-cyano-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)	3.10	9.75	-44.92	0	4	-1	67	317.777	2	↓ MOL2 SDF SMILES Flexibase

62786798

Analogs

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Popular Name: [4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanamine [4-chloro-2-(6,7-dihydro-4H-thie…

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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)	3.10	7.45	-52.06	3	2	1	31	279.816	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7	-3.49	2	2	0	29	278.808	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5411
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 = 5411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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