ZINC 12

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ZINC Item

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36099557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]pentan-2-ol (2S)-1-[[(2S)-tetrahydrofuran-2-…

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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	6.22	-31.39	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.9	-4.87	1	3	0	33	283.437	8	↓ MOL2 SDF SMILES Flexibase

36099559

Analogs

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Popular Name: (2R)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]pentan-2-ol (2R)-1-[[(2S)-tetrahydrofuran-2-…

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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	5.68	-31.9	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.58	-4.58	1	3	0	33	283.437	8	↓ MOL2 SDF SMILES Flexibase

36099565

Analogs

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Popular Name: (2R)-1-isobutoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2R)-1-isobutoxy-3-[[(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)	2.17	6.35	-32.95	2	4	1	43	328.498	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.14	-6.77	1	4	0	42	327.49	10	↓ MOL2 SDF SMILES Flexibase

36099566

Analogs

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Popular Name: (2S)-1-isobutoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2S)-1-isobutoxy-3-[[(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)	2.17	5.84	-33.47	2	4	1	43	328.498	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.46	-7.03	1	4	0	42	327.49	10	↓ MOL2 SDF SMILES Flexibase

36099568

Analogs

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Popular Name: (2S)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]butan-2-ol (2S)-1-[[(2S)-tetrahydrofuran-2-…

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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)	1.94	5.43	-34.37	2	3	1	34	270.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.39	-3.11	1	3	0	33	269.41	7	↓ MOL2 SDF SMILES Flexibase

36099570

Analogs

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Popular Name: (2R)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]butan-2-ol (2R)-1-[[(2S)-tetrahydrofuran-2-…

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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)	1.94	5.67	-34.56	2	3	1	34	270.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.39	-4.89	1	3	0	33	269.41	7	↓ MOL2 SDF SMILES Flexibase

36099572

Analogs

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Popular Name: (2S)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]hex-5-en-2-ol (2S)-1-[[(2S)-tetrahydrofuran-2-…

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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)	2.48	6.75	-35.83	2	3	1	34	296.456	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.19	-3.01	1	3	0	33	295.448	9	↓ MOL2 SDF SMILES Flexibase

36099574

Analogs

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Popular Name: (2R)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]hex-5-en-2-ol (2R)-1-[[(2S)-tetrahydrofuran-2-…

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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)	2.48	6.24	-32.9	2	3	1	34	296.456	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.89	-4.89	1	3	0	33	295.448	9	↓ MOL2 SDF SMILES Flexibase

36099576

Analogs

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Popular Name: (2S)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2S)-1-[[(2S)-tetrahydrofuran-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	4.61	-33.43	2	3	1	34	256.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	2.61	-5.04	1	3	0	33	255.383	6	↓ MOL2 SDF SMILES Flexibase

36099578

Analogs

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Popular Name: (2R)-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2R)-1-[[(2S)-tetrahydrofuran-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	4.87	-30.57	2	3	1	34	256.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	2.26	-4.98	1	3	0	33	255.383	6	↓ MOL2 SDF SMILES Flexibase

36099580

Analogs

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Popular Name: (2R)-1-tert-butoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2R)-1-tert-butoxy-3-[[(2S)-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	5.99	-32.98	2	4	1	43	328.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.78	-6.95	1	4	0	42	327.49	9	↓ MOL2 SDF SMILES Flexibase

36099582

Analogs

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Popular Name: (2S)-1-tert-butoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2S)-1-tert-butoxy-3-[[(2S)-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	6.25	-37.29	2	4	1	43	328.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.81	-5.34	1	4	0	42	327.49	9	↓ MOL2 SDF SMILES Flexibase

36099584

Analogs

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Popular Name: (2R)-1-allyloxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2R)-1-allyloxy-3-[[(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)	1.69	5.43	-33.7	2	4	1	43	312.455	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.12	-7.02	1	4	0	42	311.447	10	↓ MOL2 SDF SMILES Flexibase

36099586

Analogs

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Popular Name: (2S)-1-allyloxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2S)-1-allyloxy-3-[[(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)	1.69	4.9	-34.18	2	4	1	43	312.455	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.82	-6.64	1	4	0	42	311.447	10	↓ MOL2 SDF SMILES Flexibase

36099588

Analogs

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Popular Name: (2R)-1-prop-2-ynoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2R)-1-prop-2-ynoxy-3-[[(2S)-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	5.4	-36.2	2	4	1	43	310.439	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.19	-9.45	1	4	0	42	309.431	9	↓ MOL2 SDF SMILES Flexibase

36099590

Analogs

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Popular Name: (2S)-1-prop-2-ynoxy-3-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol (2S)-1-prop-2-ynoxy-3-[[(2S)-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	4.87	-36.65	2	4	1	43	310.439	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.51	-9.67	1	4	0	42	309.431	9	↓ MOL2 SDF SMILES Flexibase

36115513

Analogs

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Popular Name: 2-methyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol 2-methyl-1-[[(2S)-tetrahydrofura…

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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)	1.88	5.38	-31.02	2	3	1	34	270.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.96	-4.55	1	3	0	33	269.41	6	↓ MOL2 SDF SMILES Flexibase

36115514

Analogs

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Popular Name: 2-methyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl-(3-thienylmethyl)amino]propan-2-ol 2-methyl-1-[[(2R)-tetrahydrofura…

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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)	1.88	5.2	-30.29	2	3	1	34	270.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.8	-5.2	1	3	0	33	269.41	6	↓ MOL2 SDF SMILES Flexibase

52457287

Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(3-thienyl)methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	4.58	-96.97	4	3	2	41	242.388	5	↓ MOL2 SDF SMILES Flexibase

52457289

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(3-thienyl)methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	4.68	-98.66	4	3	2	41	242.388	5	↓ MOL2 SDF SMILES Flexibase

52457369

Analogs

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Popular Name: N-methyl-1-[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-[[methyl(3…

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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	6.45	-92.71	3	3	2	30	256.415	6	↓ MOL2 SDF SMILES Flexibase

52457370

Analogs

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Popular Name: N-methyl-1-[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-[[methyl(3…

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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	6.54	-92.98	3	3	2	30	256.415	6	↓ MOL2 SDF SMILES Flexibase

52457372

Analogs

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Popular Name: N-methyl-1-[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-[[methyl(3…

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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	6.46	-94.14	3	3	2	30	256.415	6	↓ MOL2 SDF SMILES Flexibase

52457374

Analogs

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Popular Name: N-methyl-1-[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-[[methyl(3…

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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	6.41	-94.01	3	3	2	30	256.415	6	↓ MOL2 SDF SMILES Flexibase

52457376

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.31	-92.51	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase

52457378

Analogs

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Popular Name: N-[[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.39	-92.68	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase

52457380

Analogs

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Popular Name: N-[[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.32	-91.85	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase

52457382

Analogs

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Popular Name: N-[[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.26	-93.62	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase

52457384

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-[[methyl(3-thienyl…

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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	8.06	-94.06	3	3	2	30	284.469	8	↓ MOL2 SDF SMILES Flexibase

52457386

Analogs

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Popular Name: N-[[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-[[methyl(3-thienyl…

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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	8.1	-94.63	3	3	2	30	284.469	8	↓ MOL2 SDF SMILES Flexibase

52457388

Analogs

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Popular Name: N-[[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-[[methyl(3-thienyl…

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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	8.07	-95.63	3	3	2	30	284.469	8	↓ MOL2 SDF SMILES Flexibase

52457391

Analogs

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Popular Name: N-[[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-[[methyl(3-thienyl…

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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	8.01	-95.32	3	3	2	30	284.469	8	↓ MOL2 SDF SMILES Flexibase

52457393

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.83	-91.72	3	3	2	30	284.469	7	↓ MOL2 SDF SMILES Flexibase

52457395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.87	-92.51	3	3	2	30	284.469	7	↓ MOL2 SDF SMILES Flexibase

52457397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.83	-91.11	3	3	2	30	284.469	7	↓ MOL2 SDF SMILES Flexibase

52457400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-[[methyl(3-thienyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.8	-91.7	3	3	2	30	284.469	7	↓ MOL2 SDF SMILES Flexibase

52457405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2S,5R)-5-[[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)	2.66	8.26	-91.05	3	3	2	30	298.496	7	↓ MOL2 SDF SMILES Flexibase

52457407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2R,5R)-5-[[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)	2.66	8.33	-91.42	3	3	2	30	298.496	7	↓ MOL2 SDF SMILES Flexibase

52457409

Analogs

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Popular Name: 2-methyl-N-[[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2S,5S)-5-[[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)	2.66	8.25	-92.77	3	3	2	30	298.496	7	↓ MOL2 SDF SMILES Flexibase

52457411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2R,5S)-5-[[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)	2.66	8.21	-92.34	3	3	2	30	298.496	7	↓ MOL2 SDF SMILES Flexibase

52457413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2S,5R)-5-[[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)	2.25	8.75	-94.71	3	3	2	30	298.496	8	↓ MOL2 SDF SMILES Flexibase

52457414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2R,5R)-5-[[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)	2.25	8.79	-95.25	3	3	2	30	298.496	8	↓ MOL2 SDF SMILES Flexibase

52457416

Analogs

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Popular Name: 2-methyl-N-[[(2S,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2S,5S)-5-[[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)	2.25	8.76	-94.06	3	3	2	30	298.496	8	↓ MOL2 SDF SMILES Flexibase

52457419

Analogs

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Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl(3-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2R,5S)-5-[[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)	2.25	8.7	-95.91	3	3	2	30	298.496	8	↓ MOL2 SDF SMILES Flexibase

52547618

Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-1-(5-bromo-3-thienyl)-N-methyl-methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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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)	1.43	5.3	-102.73	4	3	2	41	321.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	2.93	-41.17	3	3	1	40	320.276	5	↓ MOL2 SDF SMILES Flexibase

52547619

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-1-(5-bromo-3-thienyl)-N-methyl-methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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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)	1.43	5.36	-101.27	4	3	2	41	321.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	2.95	-39.9	3	3	1	40	320.276	5	↓ MOL2 SDF SMILES Flexibase

52547657

Analogs

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Popular Name: 1-[(2S,5R)-5-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanam 1-[(2S,5R)-5-[[(5-bromo-3-thieny…

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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)	2.41	7.16	-96.85	3	3	2	30	335.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.74	-36.62	2	3	1	29	334.303	6	↓ MOL2 SDF SMILES Flexibase

52547658

Analogs

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Popular Name: 1-[(2R,5R)-5-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanam 1-[(2R,5R)-5-[[(5-bromo-3-thieny…

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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)	2.41	7.22	-98.18	3	3	2	30	335.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.83	-36.53	2	3	1	29	334.303	6	↓ MOL2 SDF SMILES Flexibase

52547659

Analogs

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Popular Name: 1-[(2S,5S)-5-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanam 1-[(2S,5S)-5-[[(5-bromo-3-thieny…

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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)	2.41	7.18	-99.53	3	3	2	30	335.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.17	-36.03	2	3	1	29	334.303	6	↓ MOL2 SDF SMILES Flexibase

52547660

Analogs

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Popular Name: 1-[(2R,5S)-5-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanam 1-[(2R,5S)-5-[[(5-bromo-3-thieny…

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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)	2.41	7.15	-95.76	3	3	2	30	335.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.73	-34.77	2	3	1	29	334.303	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 46335 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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