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ZINC Item

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36101600

Analogs

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Popular Name: (2S)-1-isopropoxy-3-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isopropoxy-3-[(5-methyl-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)	2.32	6.73	-33.55	2	4	1	43	328.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.37	-5.73	1	4	0	42	327.49	9	↓ MOL2 SDF SMILES Flexibase

36101602

Analogs

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Popular Name: (2S)-1-isopropoxy-3-[(5-methyl-2-thienyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isopropoxy-3-[(5-methyl-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)	2.32	7.85	-32.65	2	4	1	43	328.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.37	-8.98	1	4	0	42	327.49	9	↓ MOL2 SDF SMILES Flexibase

36101607

Analogs

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Popular Name: (2S)-1-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]pentan-2-ol (2S)-1-[(5-methyl-2-thienyl)meth…

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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)	3.03	7.29	-33.54	2	3	1	34	298.472	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.77	-3.24	1	3	0	33	297.464	8	↓ MOL2 SDF SMILES Flexibase

36101610

Analogs

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Popular Name: (2R)-1-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]pentan-2-ol (2R)-1-[(5-methyl-2-thienyl)meth…

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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)	3.03	7.58	-33.67	2	3	1	34	298.472	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.1	-3.75	1	3	0	33	297.464	8	↓ MOL2 SDF SMILES Flexibase

36101624

Analogs

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Popular Name: (2R)-1-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2R)-1-[(5-methyl-2-thienyl)meth…

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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)	1.97	5.94	-28.48	2	3	1	34	270.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.68	-5.58	1	3	0	33	269.41	6	↓ MOL2 SDF SMILES Flexibase

36101627

Analogs

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Popular Name: (2R)-1-[(5-methyl-2-thienyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2R)-1-[(5-methyl-2-thienyl)meth…

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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)	1.97	6.28	-27.76	2	3	1	34	270.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.41	-6.46	1	3	0	33	269.41	6	↓ MOL2 SDF SMILES Flexibase

36101629

Analogs

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Popular Name: (2S)-1-tert-butoxy-3-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-o (2S)-1-tert-butoxy-3-[(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)	2.76	7.11	-33.43	2	4	1	43	342.525	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.75	-5.64	1	4	0	42	341.517	9	↓ MOL2 SDF SMILES Flexibase

36101631

Analogs

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Popular Name: (2S)-1-tert-butoxy-3-[(5-methyl-2-thienyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-o (2S)-1-tert-butoxy-3-[(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)	2.76	7.15	-35.38	2	4	1	43	342.525	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.83	-5.95	1	4	0	42	341.517	9	↓ MOL2 SDF SMILES Flexibase

36101633

Analogs

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Popular Name: (2S)-1-allyloxy-3-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-allyloxy-3-[(5-methyl-2-t…

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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)	2.22	6.55	-34.19	2	4	1	43	326.482	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.19	-6.08	1	4	0	42	325.474	10	↓ MOL2 SDF SMILES Flexibase

36101635

Analogs

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Popular Name: (2S)-1-allyloxy-3-[(5-methyl-2-thienyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-allyloxy-3-[(5-methyl-2-t…

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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)	2.22	7.67	-33.32	2	4	1	43	326.482	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.19	-9.41	1	4	0	42	325.474	10	↓ MOL2 SDF SMILES Flexibase

36101637

Analogs

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Popular Name: (2S)-1-[(5-methyl-2-thienyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-prop-2-ynoxy-propan-2 (2S)-1-[(5-methyl-2-thienyl)meth…

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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)	1.74	6.52	-36.56	2	4	1	43	324.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.16	-8	1	4	0	42	323.458	9	↓ MOL2 SDF SMILES Flexibase

36101638

Analogs

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Popular Name: (2S)-1-[(5-methyl-2-thienyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-prop-2-ynoxy-propan-2 (2S)-1-[(5-methyl-2-thienyl)meth…

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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)	1.74	7.64	-35.84	2	4	1	43	324.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.16	-11.51	1	4	0	42	323.458	9	↓ MOL2 SDF SMILES Flexibase

54714252

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide (2R)-3-chloro-2-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)	2.69	7.8	-8.47	0	3	0	30	301.839	6	↓ MOL2 SDF SMILES Flexibase

54714253

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide (2S)-3-chloro-2-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)	2.69	7.83	-8.53	0	3	0	30	301.839	6	↓ MOL2 SDF SMILES Flexibase

54714254

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide (2R)-3-chloro-2-methyl-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)	2.69	7.37	-9.07	0	3	0	30	301.839	6	↓ MOL2 SDF SMILES Flexibase

54714255

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide (2S)-3-chloro-2-methyl-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)	2.69	7.83	-9.32	0	3	0	30	301.839	6	↓ MOL2 SDF SMILES Flexibase

61294259

Analogs

43604855
43604857

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Popular Name: 3-(ethylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 3-(ethylamino)-N-[[(2S)-tetrahyd…

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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)	1.42	6.94	-45.73	2	4	1	46	297.444	8	↓ MOL2 SDF SMILES Flexibase

61294268

Analogs

43604855
43604857

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Popular Name: 3-(ethylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 3-(ethylamino)-N-[[(2R)-tetrahyd…

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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)	1.42	7.21	-40.83	2	4	1	46	297.444	8	↓ MOL2 SDF SMILES Flexibase

61294272

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 2-(ethylamino)-2-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)	2.31	7.45	-40.76	2	4	1	46	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.83	-8.14	1	4	0	42	310.463	7	↓ MOL2 SDF SMILES Flexibase

61294279

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 2-(ethylamino)-2-methyl-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)	2.31	7.35	-34.85	2	4	1	46	311.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.57	-9.73	1	4	0	42	310.463	7	↓ MOL2 SDF SMILES Flexibase

61316951

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 2-methyl-2-(methylamino)-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)	1.93	6.78	-43.34	2	4	1	46	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.52	-8.23	1	4	0	42	296.436	6	↓ MOL2 SDF SMILES Flexibase

61316953

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)propanamide 2-methyl-2-(methylamino)-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)	1.93	6.79	-36.19	2	4	1	46	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.8	-8.69	1	4	0	42	296.436	6	↓ MOL2 SDF SMILES Flexibase

61490197

Analogs

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Popular Name: (2S)-2-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)butanamide (2S)-2-bromo-N-[[(2S)-tetrahydro…

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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	8.1	-6.3	0	3	0	30	346.29	6	↓ MOL2 SDF SMILES Flexibase

61490198

Analogs

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Popular Name: (2R)-2-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)butanamide (2R)-2-bromo-N-[[(2S)-tetrahydro…

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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	8.01	-9.18	0	3	0	30	346.29	6	↓ MOL2 SDF SMILES Flexibase

61490199

Analogs

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Popular Name: (2S)-2-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)butanamide (2S)-2-bromo-N-[[(2R)-tetrahydro…

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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	8.45	-9.39	0	3	0	30	346.29	6	↓ MOL2 SDF SMILES Flexibase

61490200

Analogs

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Popular Name: (2R)-2-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-(2-thienylmethyl)butanamide (2R)-2-bromo-N-[[(2R)-tetrahydro…

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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	8.04	-9.94	0	3	0	30	346.29	6	↓ MOL2 SDF SMILES Flexibase

52456264

Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(2-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)	0.81	2.36	-38.96	3	3	1	40	241.38	5	↓ MOL2 SDF SMILES Flexibase

52456265

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(2-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)	0.81	2.48	-39.14	3	3	1	40	241.38	5	↓ MOL2 SDF SMILES Flexibase

52456340

Analogs

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Popular Name: N-methyl-1-[(2S,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-[[methyl(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)	1.79	4.26	-35.7	2	3	1	29	255.407	6	↓ MOL2 SDF SMILES Flexibase

52456341

Analogs

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Popular Name: N-methyl-1-[(2R,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-[[methyl(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)	1.79	4.36	-35.39	2	3	1	29	255.407	6	↓ MOL2 SDF SMILES Flexibase

52456343

Analogs

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Popular Name: N-methyl-1-[(2S,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-[[methyl(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)	1.79	4.7	-35.93	2	3	1	29	255.407	6	↓ MOL2 SDF SMILES Flexibase

52456345

Analogs

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Popular Name: N-methyl-1-[(2R,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-[[methyl(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)	1.79	4.64	-36.22	2	3	1	29	255.407	6	↓ MOL2 SDF SMILES Flexibase

52456347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[methyl(2-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)	1.81	5.12	-35.03	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase

52456349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[methyl(2-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)	1.81	5.21	-34.7	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase

52456351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[methyl(2-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)	1.81	5.55	-35.2	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase

52456353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[methyl(2-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)	1.81	5.49	-35.5	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase

52456355

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-[[methyl(2-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)	2.31	5.87	-35.76	2	3	1	29	283.461	8	↓ MOL2 SDF SMILES Flexibase

52456357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-[[methyl(2-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)	2.31	5.96	-35.53	2	3	1	29	283.461	8	↓ MOL2 SDF SMILES Flexibase

52456359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-[[methyl(2-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)	2.31	6.3	-36.07	2	3	1	29	283.461	8	↓ MOL2 SDF SMILES Flexibase

52456361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-[[methyl(2-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)	2.31	6.24	-36.41	2	3	1	29	283.461	8	↓ MOL2 SDF SMILES Flexibase

52456364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-[[methyl(2-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)	2.46	5.64	-34.07	2	3	1	29	283.461	7	↓ MOL2 SDF SMILES Flexibase

52456366

Analogs

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Popular Name: N-[[(2R,5R)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-[[methyl(2-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)	2.46	5.74	-33.25	2	3	1	29	283.461	7	↓ MOL2 SDF SMILES Flexibase

52456368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-[[methyl(2-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)	2.46	6.07	-34.24	2	3	1	29	283.461	7	↓ MOL2 SDF SMILES Flexibase

52456369

Analogs

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Popular Name: N-[[(2R,5S)-5-[[methyl(2-thienylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-[[methyl(2-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)	2.46	5.59	-32.46	2	3	1	29	283.461	7	↓ MOL2 SDF SMILES Flexibase

52456376

Analogs

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Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(2-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)	2.97	6.07	-32.42	2	3	1	29	297.488	7	↓ MOL2 SDF SMILES Flexibase

52456378

Analogs

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Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(2-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)	2.97	6.17	-32.21	2	3	1	29	297.488	7	↓ MOL2 SDF SMILES Flexibase

52456380

Analogs

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Popular Name: 2-methyl-N-[[(2S,5S)-5-[[methyl(2-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)	2.97	6.5	-32.74	2	3	1	29	297.488	7	↓ MOL2 SDF SMILES Flexibase

52456381

Analogs

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Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl(2-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)	2.97	6.02	-31.38	2	3	1	29	297.488	7	↓ MOL2 SDF SMILES Flexibase

52456384

Analogs

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Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(2-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)	2.56	6.56	-35.89	2	3	1	29	297.488	8	↓ MOL2 SDF SMILES Flexibase

52456386

Analogs

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Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(2-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)	2.56	6.64	-35.37	2	3	1	29	297.488	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47364
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 = 47364 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47364&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": "47364"        

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