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ZINC Item

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36115595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.99	12.01	-16.36	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.99	12	-16.32	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4R)-4-[(4-chlorophenoxy)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)	5.07	13.26	-16.28	0	5	0	50	463.043	8	↓ MOL2 SDF SMILES Flexibase

36115598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4S)-4-[(4-chlorophenoxy)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)	5.07	13.27	-16.17	0	5	0	50	463.043	8	↓ MOL2 SDF SMILES Flexibase

36115603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4R)-4-[(4-chlorophenoxy)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)	5.60	14.1	-12.7	0	5	0	50	477.07	9	↓ MOL2 SDF SMILES Flexibase

36115604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4S)-4-[(4-chlorophenoxy)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)	5.60	14.12	-12.26	0	5	0	50	477.07	9	↓ MOL2 SDF SMILES Flexibase

36115605

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.82	12.79	-13.38	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isob N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.82	12.8	-13.03	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(2-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.46	12.06	-13.52	0	6	0	59	479.042	10	↓ MOL2 SDF SMILES Flexibase

36115634

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(2-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.46	12.07	-13.12	0	6	0	59	479.042	10	↓ MOL2 SDF SMILES Flexibase

36115635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(2-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.69	10.75	-14.5	0	6	0	59	450.988	9	↓ MOL2 SDF SMILES Flexibase

36115636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(2-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.69	10.75	-14.47	0	6	0	59	450.988	9	↓ MOL2 SDF SMILES Flexibase

36115651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	2.79	10.32	-17.86	0	7	0	68	466.987	10	↓ MOL2 SDF SMILES Flexibase

36115652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	2.79	10.33	-18.3	0	7	0	68	466.987	10	↓ MOL2 SDF SMILES Flexibase

36115673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.54	11	-13.22	0	5	0	50	420.962	6	↓ MOL2 SDF SMILES Flexibase

36115674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.54	11.02	-13.44	0	5	0	50	420.962	6	↓ MOL2 SDF SMILES Flexibase

36115675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.62	12.28	-13.05	0	5	0	50	449.016	7	↓ MOL2 SDF SMILES Flexibase

36115676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.62	12.3	-12.87	0	5	0	50	449.016	7	↓ MOL2 SDF SMILES Flexibase

36115679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.38	11.88	-13.55	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.38	11.89	-13.23	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.48	11.26	-16.03	0	6	0	59	450.988	8	↓ MOL2 SDF SMILES Flexibase

36115694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-isop N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.48	11.27	-16.33	0	6	0	59	450.988	8	↓ MOL2 SDF SMILES Flexibase

36115709

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.07	12.02	-13.33	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115710

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.07	12.04	-14.23	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115711

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.07	12.03	-13.62	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115712

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.07	12.05	-14.42	0	5	0	50	434.989	7	↓ MOL2 SDF SMILES Flexibase

36115721

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.91	12.76	-13.58	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115722

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.91	12.9	-13.99	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115723

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.91	12.78	-13.82	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115724

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.91	12.91	-14.27	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115749

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.02	12.16	-16.91	0	6	0	59	465.015	9	↓ MOL2 SDF SMILES Flexibase

36115750

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.02	12.3	-17.21	0	6	0	59	465.015	9	↓ MOL2 SDF SMILES Flexibase

36115751

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.02	12.18	-17.15	0	6	0	59	465.015	9	↓ MOL2 SDF SMILES Flexibase

36115752

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.02	12.31	-17.49	0	6	0	59	465.015	9	↓ MOL2 SDF SMILES Flexibase

36115799

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.12	10.55	-18.47	0	6	0	59	450.988	9	↓ MOL2 SDF SMILES Flexibase

36115800

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.12	10.57	-18.39	0	6	0	59	450.988	9	↓ MOL2 SDF SMILES Flexibase

36115802

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.20	11.74	-17.37	0	6	0	59	479.042	10	↓ MOL2 SDF SMILES Flexibase

36115803

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.20	11.74	-17.26	0	6	0	59	479.042	10	↓ MOL2 SDF SMILES Flexibase

36115807

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.73	12.75	-16.91	0	6	0	59	493.069	11	↓ MOL2 SDF SMILES Flexibase

36115809

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.73	12.78	-16.76	0	6	0	59	493.069	11	↓ MOL2 SDF SMILES Flexibase

36115810

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.96	11.4	-17.76	0	6	0	59	465.015	10	↓ MOL2 SDF SMILES Flexibase

36115811

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-(3-m N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.96	11.42	-17.68	0	6	0	59	465.015	10	↓ MOL2 SDF SMILES Flexibase

36115820

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.06	10.71	-17.55	0	7	0	68	481.014	11	↓ MOL2 SDF SMILES Flexibase

36115821

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.06	10.73	-18.09	0	7	0	68	481.014	11	↓ MOL2 SDF SMILES Flexibase

36115828

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-prop N-[2-[(4R)-4-[(4-chlorophenoxy)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)	3.74	11.4	-16.49	0	5	0	50	420.962	7	↓ MOL2 SDF SMILES Flexibase

36115829

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-prop N-[2-[(4S)-4-[(4-chlorophenoxy)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)	3.74	11.42	-16.44	0	5	0	50	420.962	7	↓ MOL2 SDF SMILES Flexibase

36115830

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	4.82	12.67	-16.41	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115831

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-2-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	4.82	12.68	-16.37	0	5	0	50	449.016	8	↓ MOL2 SDF SMILES Flexibase

36115836

Analogs

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Popular Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-3-meth N-[2-[(4R)-4-[(4-chlorophenoxy)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)	5.36	13.63	-12.81	0	5	0	50	463.043	9	↓ MOL2 SDF SMILES Flexibase

36115837

Analogs

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Popular Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-3-meth N-[2-[(4S)-4-[(4-chlorophenoxy)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)	5.36	13.63	-13.1	0	5	0	50	463.043	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55883
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 = 55883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55883&filter.purchasability=annotated

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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', {
        "ring.id": "55883"        

    });
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