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ZINC Item

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40232914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[[(2S…

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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)	1.21	1.88	-10.69	2	4	0	59	265.334	3	↓ MOL2 SDF SMILES Flexibase

40232916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[[(2R…

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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)	1.21	1.92	-10.62	2	4	0	59	265.334	3	↓ MOL2 SDF SMILES Flexibase

40232918

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[[(2S)…

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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)	1.48	2.66	-8.84	2	4	0	59	279.361	4	↓ MOL2 SDF SMILES Flexibase

40232920

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[[(2R)…

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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)	1.48	2.7	-8.82	2	4	0	59	279.361	4	↓ MOL2 SDF SMILES Flexibase

40232999

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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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)	1.54	3.22	-9.88	2	4	0	59	279.361	3	↓ MOL2 SDF SMILES Flexibase

40233000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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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)	1.54	2.69	-9.98	2	4	0	59	279.361	3	↓ MOL2 SDF SMILES Flexibase

40233001

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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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)	1.54	2.68	-9.9	2	4	0	59	279.361	3	↓ MOL2 SDF SMILES Flexibase

40233002

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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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)	1.54	3.22	-9.71	2	4	0	59	279.361	3	↓ MOL2 SDF SMILES Flexibase

40233003

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1S)-…

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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	4	-8.02	2	4	0	59	293.388	4	↓ MOL2 SDF SMILES Flexibase

40233005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1R)-…

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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	3.46	-8.12	2	4	0	59	293.388	4	↓ MOL2 SDF SMILES Flexibase

40233007

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1S)-…

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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	3.46	-8	2	4	0	59	293.388	4	↓ MOL2 SDF SMILES Flexibase

40233009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1R)-…

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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	3.98	-7.91	2	4	0	59	293.388	4	↓ MOL2 SDF SMILES Flexibase

53432786

Analogs

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Popular Name: N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-N-[[(2S)-tetrahydrofuran…

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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)	2.02	6.19	-11.91	0	3	0	30	239.34	4	↓ MOL2 SDF SMILES Flexibase

53432791

Analogs

42463335
42463336
42463355
42463356
42467315

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-N-[[(2R)-tetrahydrofuran…

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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)	2.02	5.52	-8.67	0	3	0	30	239.34	4	↓ MOL2 SDF SMILES Flexibase

53440260

Analogs

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Popular Name: 3-bromo-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-bromo-N-ethyl-N-[[(2S)-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)	2.76	6.77	-12.54	0	3	0	30	318.236	4	↓ MOL2 SDF SMILES Flexibase

53440265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-bromo-N-ethyl-N-[[(2R)-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)	2.76	6.13	-9.44	0	3	0	30	318.236	4	↓ MOL2 SDF SMILES Flexibase

48951576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-methy…

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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	4.42	-14.25	1	4	0	50	279.361	3	↓ MOL2 SDF SMILES Flexibase

48951578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-methy…

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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	3.72	-11.22	1	4	0	50	279.361	3	↓ MOL2 SDF SMILES Flexibase

48951580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-methyl…

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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)	1.73	5.19	-12.25	1	4	0	50	293.388	4	↓ MOL2 SDF SMILES Flexibase

48951582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-methyl…

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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)	1.73	4.5	-9.3	1	4	0	50	293.388	4	↓ MOL2 SDF SMILES Flexibase

48968890

Analogs

42426582
42426583

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]thiophene-2-carboxylic 5-[ethyl-[[(2S)-tetrahydrofuran-…

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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	6.97	-50.24	0	5	-1	70	282.341	5	↓ MOL2 SDF SMILES Flexibase

48968894

Analogs

42426582
42426583

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]carbamoyl]thiophene-2-carboxylic 5-[ethyl-[[(2R)-tetrahydrofuran-…

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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	6.29	-47.09	0	5	-1	70	282.341	5	↓ MOL2 SDF SMILES Flexibase

48969116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-5-(3-hydroxyprop-1-ynyl)…

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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)	1.83	5.19	-14.4	1	4	0	50	293.388	4	↓ MOL2 SDF SMILES Flexibase

48969119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-(3-hydroxyprop-1-ynyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-5-(3-hydroxyprop-1-ynyl)…

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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)	1.83	4.51	-11.35	1	4	0	50	293.388	4	↓ MOL2 SDF SMILES Flexibase

48969122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-(4-hydroxybut-1-ynyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-5-(4-hydroxybut-1-ynyl)-…

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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)	2.10	5.96	-12.43	1	4	0	50	307.415	5	↓ MOL2 SDF SMILES Flexibase

48969125

Analogs

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Popular Name: N-ethyl-5-(4-hydroxybut-1-ynyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide N-ethyl-5-(4-hydroxybut-1-ynyl)-…

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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)	2.10	5.27	-9.44	1	4	0	50	307.415	5	↓ MOL2 SDF SMILES Flexibase

42463333

Analogs

30849402
30849407

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Popular Name: 4-amino-N,5-dimethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N,5-dimethyl-N-[[(2S)-te…

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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)	1.28	3.41	-8.57	2	4	0	56	254.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.19	-44.52	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

42463334

Analogs

30849402
30849407

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N,5-dimethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N,5-dimethyl-N-[[(2R)-te…

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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)	1.28	3.64	-11.93	2	4	0	56	254.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.42	-46.52	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

42463335

Analogs

53432791
58965151
69460598
69460602
42433161

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-methyl-N-[[(2S)-tetrah…

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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)	1.06	3.4	-10.98	2	4	0	56	240.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	3.25	-33.89	3	4	1	57	241.336	3	↓ MOL2 SDF SMILES Flexibase

42463336

Analogs

53432791
58965151
69460598
69460602
42433161

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-methyl-N-[[(2R)-tetrah…

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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)	1.06	2.75	-8.45	2	4	0	56	240.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	2.62	-33.72	3	4	1	57	241.336	3	↓ MOL2 SDF SMILES Flexibase

42467056

Analogs

35238632
35238634
35185472
35185473
42426582

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Popular Name: 5-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]thiophene-2-carboxylic 5-[methyl-[[(2S)-tetrahydrofuran…

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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	6.17	-49.58	0	5	-1	70	268.314	4	↓ MOL2 SDF SMILES Flexibase

42467058

Analogs

35238632
35238634
35185472
35185473
42426582

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]carbamoyl]thiophene-2-carboxylic 5-[methyl-[[(2R)-tetrahydrofuran…

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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	5.49	-46.53	0	5	-1	70	268.314	4	↓ MOL2 SDF SMILES Flexibase

42467311

Analogs

30849402
30849407

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Popular Name: 4-amino-N-ethyl-5-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N-ethyl-5-methyl-N-[[(2S…

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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)	1.66	4.95	-11.37	2	4	0	56	268.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.74	-45.8	3	4	1	57	269.39	4	↓ MOL2 SDF SMILES Flexibase

42467313

Analogs

30849402
30849407

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-ethyl-5-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N-ethyl-5-methyl-N-[[(2R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.66	4.27	-8.39	2	4	0	56	268.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.05	-44.16	3	4	1	57	269.39	4	↓ MOL2 SDF SMILES Flexibase

42467315

Analogs

53432791
58965151
69460598
69460602
42433161

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-ethyl-N-[[(2S)-tetrahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	4.14	-10.8	2	4	0	56	254.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	4.05	-33.43	3	4	1	57	255.363	4	↓ MOL2 SDF SMILES Flexibase

42467317

Analogs

53432791
58965151
69460598
69460602
42433161

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-ethyl-N-[[(2R)-tetrahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	3.5	-8.33	2	4	0	56	254.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	3.42	-33.35	3	4	1	57	255.363	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8012
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 = 8012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8012&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": "8012"        

    });
</script>

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