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ZINC Item

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54714518

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propana (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)	2.03	7.22	-8.75	0	3	0	30	291.844	5	↓ MOL2 SDF SMILES Flexibase

54714519

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propana (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)	2.03	7.08	-8.8	0	3	0	30	291.844	5	↓ MOL2 SDF SMILES Flexibase

54714520

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propana (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)	2.03	7.42	-9.91	0	3	0	30	291.844	5	↓ MOL2 SDF SMILES Flexibase

54714521

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propana (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)	2.03	7.54	-9.69	0	3	0	30	291.844	5	↓ MOL2 SDF SMILES Flexibase

61295121

Analogs

43605090
43605092
43605094
43605095

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Popular Name: 3-(ethylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	0.76	6.27	-47.36	2	4	1	46	287.449	7	↓ MOL2 SDF SMILES Flexibase

61295122

Analogs

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Popular Name: 3-(ethylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	0.76	6.51	-43.13	2	4	1	46	287.449	7	↓ MOL2 SDF SMILES Flexibase

61295127

Analogs

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Popular Name: 3-(ethylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]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)	0.76	6.09	-44.86	2	4	1	46	287.449	7	↓ MOL2 SDF SMILES Flexibase

61295128

Analogs

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Popular Name: 3-(ethylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]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)	0.76	6.73	-45.28	2	4	1	46	287.449	7	↓ MOL2 SDF SMILES Flexibase

61295133

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propan 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)	1.65	6.76	-42.52	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.64	-10.33	1	4	0	42	300.468	6	↓ MOL2 SDF SMILES Flexibase

61295138

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propan 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)	1.65	7.76	-28.07	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.1	-7.71	1	4	0	42	300.468	6	↓ MOL2 SDF SMILES Flexibase

61295140

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]propan 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)	1.65	6.96	-42.06	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.89	-7.86	1	4	0	42	300.468	6	↓ MOL2 SDF SMILES Flexibase

61295147

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]propan 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)	1.65	6.75	-29.88	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.81	-7.47	1	4	0	42	300.468	6	↓ MOL2 SDF SMILES Flexibase

61317263

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propa 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)	1.28	6.06	-44.7	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6	-8.02	1	4	0	42	286.441	5	↓ MOL2 SDF SMILES Flexibase

61317264

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]propa 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)	1.28	6.87	-38.91	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.76	-8.51	1	4	0	42	286.441	5	↓ MOL2 SDF SMILES Flexibase

61317267

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]propa 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)	1.28	6.25	-44.62	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.16	-6.34	1	4	0	42	286.441	5	↓ MOL2 SDF SMILES Flexibase

61317269

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3S)-tetrahydrothiophen-3-yl]propa 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)	1.28	6.88	-38.51	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	6.83	-6.62	1	4	0	42	286.441	5	↓ MOL2 SDF SMILES Flexibase

61490481

Analogs

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Popular Name: (2S)-2-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	2.29	7.45	-9.28	0	3	0	30	336.295	5	↓ MOL2 SDF SMILES Flexibase

61490484

Analogs

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Popular Name: (2R)-2-bromo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	2.29	7.38	-10.21	0	3	0	30	336.295	5	↓ MOL2 SDF SMILES Flexibase

61490487

Analogs

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Popular Name: (2S)-2-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	2.29	7.68	-10.11	0	3	0	30	336.295	5	↓ MOL2 SDF SMILES Flexibase

61490490

Analogs

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Popular Name: (2R)-2-bromo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]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)	2.29	7.76	-11.12	0	3	0	30	336.295	5	↓ MOL2 SDF SMILES Flexibase

52453432

Analogs

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Popular Name: (3R)-N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[(2S,5R)-5-(aminomethyl)…

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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)	0.15	4.6	-101.87	4	3	2	41	232.393	4	↓ MOL2 SDF SMILES Flexibase

52453434

Analogs

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Popular Name: (3R)-N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[(2R,5R)-5-(aminomethyl)…

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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)	0.15	4.31	-99.53	4	3	2	41	232.393	4	↓ MOL2 SDF SMILES Flexibase

52453565

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2R,5S)-5-(met…

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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)	1.13	6.12	-94.31	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52453567

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2R,5R)-5-(met…

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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)	1.13	6.18	-94.88	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52453569

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2S,5S)-5-(met…

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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)	1.13	6.46	-96.82	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52453571

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2S,5R)-5-(met…

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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)	1.13	6.41	-97.29	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52453573

Analogs

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Popular Name: (3R)-N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amin (3R)-N-[[(2R,5S)-5-(ethylaminome…

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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)	1.16	7.26	-96.66	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52453574

Analogs

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Popular Name: (3R)-N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amin (3R)-N-[[(2R,5R)-5-(ethylaminome…

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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)	1.16	7.03	-94.57	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52453577

Analogs

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Popular Name: (3R)-N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amin (3R)-N-[[(2S,5S)-5-(ethylaminome…

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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)	1.16	7.31	-96.57	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52453578

Analogs

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Popular Name: (3R)-N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3-amin (3R)-N-[[(2S,5R)-5-(ethylaminome…

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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)	1.16	7.26	-96.96	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52453580

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2R,5S)-5-(pro…

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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	7.73	-95.67	3	3	2	30	274.474	7	↓ MOL2 SDF SMILES Flexibase

52453582

Analogs

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Popular Name: (3R)-N-methyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2R,5R)-5-(pro…

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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	7.79	-96.21	3	3	2	30	274.474	7	↓ MOL2 SDF SMILES Flexibase

52453584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2S,5S)-5-(pro…

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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	8.06	-98.25	3	3	2	30	274.474	7	↓ MOL2 SDF SMILES Flexibase

52453586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]tetrahydrothiophen-3-amin (3R)-N-methyl-N-[[(2S,5R)-5-(pro…

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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	8.02	-98.69	3	3	2	30	274.474	7	↓ MOL2 SDF SMILES Flexibase

52453587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen- (3R)-N-[[(2R,5S)-5-[(isopropylam…

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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	7.5	-93.4	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52453589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen- (3R)-N-[[(2R,5R)-5-[(isopropylam…

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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	7.56	-94.06	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52453592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen- (3R)-N-[[(2S,5S)-5-[(isopropylam…

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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	7.5	-93.43	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52453594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen- (3R)-N-[[(2S,5R)-5-[(isopropylam…

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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	7.79	-96.55	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52453599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen (3R)-N-[[(2R,5S)-5-[(tert-butyla…

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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	7.93	-92.72	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52453601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen (3R)-N-[[(2R,5R)-5-[(tert-butyla…

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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	8	-93.33	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52453603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen (3R)-N-[[(2S,5S)-5-[(tert-butyla…

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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	8.25	-95.41	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52453605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen (3R)-N-[[(2S,5R)-5-[(tert-butyla…

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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	8.22	-95.76	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52453608

Analogs

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Popular Name: (3R)-N-[[(2R,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3 (3R)-N-[[(2R,5S)-5-[(isobutylami…

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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)	1.90	8.42	-96.31	3	3	2	30	288.501	7	↓ MOL2 SDF SMILES Flexibase

52453610

Analogs

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Popular Name: (3R)-N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3 (3R)-N-[[(2R,5R)-5-[(isobutylami…

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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)	1.90	8.47	-96.79	3	3	2	30	288.501	7	↓ MOL2 SDF SMILES Flexibase

52453612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3 (3R)-N-[[(2S,5S)-5-[(isobutylami…

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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)	1.90	8.77	-98.95	3	3	2	30	288.501	7	↓ MOL2 SDF SMILES Flexibase

52453613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-tetrahydrothiophen-3 (3R)-N-[[(2S,5R)-5-[(isobutylami…

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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)	1.90	8.7	-99.41	3	3	2	30	288.501	7	↓ MOL2 SDF SMILES Flexibase

69980597

Analogs

42476953
42476955
44650209

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[isopropyl(methyl)amino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]ace 2-[isopropyl(methyl)amino]-N-[[(…

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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)	1.38	8.03	-38.96	1	4	1	34	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.85	-10.3	0	4	0	33	300.468	6	↓ MOL2 SDF SMILES Flexibase

69980600

Analogs

42476953
42476955
44650209

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[isopropyl(methyl)amino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]ace 2-[isopropyl(methyl)amino]-N-[[(…

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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)	1.38	8.29	-34.83	1	4	1	34	301.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.96	-11.29	0	4	0	33	300.468	6	↓ MOL2 SDF SMILES Flexibase

70087600

Analogs

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Popular Name: 4-amino-4-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]pentanamide 4-amino-4-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)	1.44	5.33	-46.82	3	4	1	57	301.476	6	↓ MOL2 SDF SMILES Flexibase

70087601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-4-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[(3R)-tetrahydrothiophen-3-yl]pentanamide 4-amino-4-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)	1.44	5.56	-44.55	3	4	1	57	301.476	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147385
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 = 147385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147385&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": "147385"        

    });
</script>

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