ZINC 12

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)	3.44	7.5	-37.77	2	1	1	17	254.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.8	-3.35	1	1	0	12	253.333	3	↓ MOL2 SDF SMILES Flexibase

37099642

Analogs

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Popular Name: (3R)-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1R,2R)-2-(trifluorometh…

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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)	3.44	7.11	-38.43	2	1	1	17	254.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.67	-3.37	1	1	0	12	253.333	3	↓ MOL2 SDF SMILES Flexibase

37099643

Analogs

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Popular Name: (3R)-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1S,2S)-2-(trifluorometh…

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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)	3.44	7.28	-40.1	2	1	1	17	254.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.22	-3.29	1	1	0	12	253.333	3	↓ MOL2 SDF SMILES Flexibase

37099644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1R,2S)-2-(trifluorometh…

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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)	3.44	7.23	-36.49	2	1	1	17	254.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.96	-3.37	1	1	0	12	253.333	3	↓ MOL2 SDF SMILES Flexibase

69675056

Analogs

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Popular Name: (3R)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1S,2R,4R)-2,4-dimethylc…

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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)	2.90	7.67	-37.28	2	1	1	17	214.398	2	↓ MOL2 SDF SMILES Flexibase

69675058

Analogs

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Popular Name: (3R)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1S,2R,4S)-2,4-dimethylc…

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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)	2.90	7.25	-39.71	2	1	1	17	214.398	2	↓ MOL2 SDF SMILES Flexibase

69675062

Analogs

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Popular Name: (3R)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1R,2R,4R)-2,4-dimethylc…

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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)	2.90	7.46	-39.33	2	1	1	17	214.398	2	↓ MOL2 SDF SMILES Flexibase

69675064

Analogs

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Popular Name: (3R)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]tetrahydrothiophen-3-amine (3R)-N-[(1R,2R,4S)-2,4-dimethylc…

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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)	2.90	7.24	-39.41	2	1	1	17	214.398	2	↓ MOL2 SDF SMILES Flexibase

37174589

Analogs

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Popular Name: (3R)-N-[(1R,2R)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,2R)-1-(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)	2.01	4.69	-43.91	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	6.28	-119.76	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174590

Analogs

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Popular Name: (3R)-N-[(1R,2S)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,2S)-1-(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)	2.01	4.27	-49.11	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.84	-126.94	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174591

Analogs

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Popular Name: (3R)-N-[(1S,2R)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,2R)-1-(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)	2.01	4.18	-48.1	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	6.06	-119.72	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174592

Analogs

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Popular Name: (3R)-N-[(1S,2S)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,2S)-1-(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)	2.01	3.79	-44.25	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.49	-123.45	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174595

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)-4-tert-butyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[1-(aminomethyl)-4-tert-b…

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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)	2.87	5.57	-49.65	3	2	1	31	285.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.36	-125.76	4	2	2	32	286.529	4	↓ MOL2 SDF SMILES Flexibase

37174596

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)-4-tert-butyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[1-(aminomethyl)-4-tert-b…

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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)	2.87	5.85	-44.12	3	2	1	31	285.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.44	-125.19	4	2	2	32	286.529	4	↓ MOL2 SDF SMILES Flexibase

37174599

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)-4-ethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[1-(aminomethyl)-4-ethyl-…

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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	5.61	-50.7	3	2	1	31	257.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.06	-128.45	4	2	2	32	258.475	4	↓ MOL2 SDF SMILES Flexibase

37174600

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)-4-ethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[1-(aminomethyl)-4-ethyl-…

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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	5.11	-42.95	3	2	1	31	257.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.69	-122.43	4	2	2	32	258.475	4	↓ MOL2 SDF SMILES Flexibase

37174605

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[1-(aminomethyl)cyclohexy…

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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)	1.77	3.55	-47.74	3	2	1	31	229.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.32	-120.1	4	2	2	32	230.421	3	↓ MOL2 SDF SMILES Flexibase

37174606

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[1-(aminomethyl)cyclohexy…

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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)	1.77	3.71	-42.17	3	2	1	31	229.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.42	-119.91	4	2	2	32	230.421	3	↓ MOL2 SDF SMILES Flexibase

37174623

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)-4-(1,1-dimethylpropyl)cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[1-(aminomethyl)-4-(1,1-d…

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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)	3.20	6.83	-50.51	3	2	1	31	299.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.28	-130.86	4	2	2	32	300.556	5	↓ MOL2 SDF SMILES Flexibase

37174624

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)-4-(1,1-dimethylpropyl)cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[1-(aminomethyl)-4-(1,1-d…

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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)	3.20	6.34	-44.05	3	2	1	31	299.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.93	-125.36	4	2	2	32	300.556	5	↓ MOL2 SDF SMILES Flexibase

37174625

Analogs

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Popular Name: (3R)-N-[(1S,5R)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,5R)-1-(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)	2.43	7.26	-54.51	3	2	1	31	271.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.38	-58.72	4	2	0	32	272.502	3	↓ MOL2 SDF SMILES Flexibase

37174626

Analogs

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Popular Name: (3R)-N-[(1S,5S)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,5S)-1-(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)	2.43	4.97	-44.88	3	2	1	31	271.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.74	-128.27	4	2	2	32	272.502	3	↓ MOL2 SDF SMILES Flexibase

37174627

Analogs

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Popular Name: (3R)-N-[(1R,5R)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,5R)-1-(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)	2.43	4.97	-43.57	3	2	1	31	271.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.83	-120.53	4	2	2	32	272.502	3	↓ MOL2 SDF SMILES Flexibase

37174628

Analogs

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Popular Name: (3R)-N-[(1R,5S)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,5S)-1-(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)	2.43	6.98	-49.65	3	2	1	31	271.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.17	-131.22	4	2	2	32	272.502	3	↓ MOL2 SDF SMILES Flexibase

37174629

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)-4-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[1-(aminomethyl)-4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.36	-44.04	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.98	-125.28	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174630

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)-4-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[1-(aminomethyl)-4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.85	-45.57	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.31	-119.65	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174637

Analogs

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Popular Name: (3R)-N-[(1R,3R)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,3R)-1-(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)	1.77	5.02	-47.29	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.41	-127.79	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174638

Analogs

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Popular Name: (3R)-N-[(1R,3S)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1R,3S)-1-(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)	1.77	4.16	-42.88	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.98	-125.8	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174639

Analogs

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Popular Name: (3R)-N-[(1S,3R)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,3R)-1-(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)	1.77	4.16	-48.33	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.94	-122.16	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174640

Analogs

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Popular Name: (3R)-N-[(1S,3S)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[(1S,3S)-1-(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)	1.77	4.93	-50.83	3	2	1	31	243.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.39	-127.84	4	2	2	32	244.448	3	↓ MOL2 SDF SMILES Flexibase

37174789

Analogs

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Popular Name: (1S,2R,4R)-4-(1,1-dimethylpropyl)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitr (1S,2R,4R)-4-(1,1-dimethylpropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.16	-46.23	1	2	1	28	295.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.72	-6.53	0	2	0	27	294.508	4	↓ MOL2 SDF SMILES Flexibase

37174790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-(1,1-dimethylpropyl)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitr (1S,2R,4S)-4-(1,1-dimethylpropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	9.99	-40.22	1	2	1	28	295.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.53	-5.64	0	2	0	27	294.508	4	↓ MOL2 SDF SMILES Flexibase

37174791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-(1,1-dimethylpropyl)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitr (1R,2R,4R)-4-(1,1-dimethylpropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.19	-43.57	1	2	1	28	295.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.09	-5.48	0	2	0	27	294.508	4	↓ MOL2 SDF SMILES Flexibase

37174792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-(1,1-dimethylpropyl)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitr (1R,2R,4S)-4-(1,1-dimethylpropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.33	-50.42	1	2	1	28	295.516	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.07	-6.54	0	2	0	27	294.508	4	↓ MOL2 SDF SMILES Flexibase

37174793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-tert-butyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4R)-4-tert-butyl-2-[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.49	-46.29	1	2	1	28	281.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	7.86	-7.34	0	2	0	27	280.481	3	↓ MOL2 SDF SMILES Flexibase

37174794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-tert-butyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4S)-4-tert-butyl-2-[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.68	-44.76	1	2	1	28	281.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.2	-5.38	0	2	0	27	280.481	3	↓ MOL2 SDF SMILES Flexibase

37174795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-tert-butyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1R,2R,4R)-4-tert-butyl-2-[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.01	-45.38	1	2	1	28	281.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	7.66	-5.15	0	2	0	27	280.481	3	↓ MOL2 SDF SMILES Flexibase

37174796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-tert-butyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1R,2R,4S)-4-tert-butyl-2-[methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.85	-50.24	1	2	1	28	281.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.58	-6.58	0	2	0	27	280.481	3	↓ MOL2 SDF SMILES Flexibase

37174797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-4-propyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[methyl-[(3R)-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)	3.79	9.68	-45.6	1	2	1	28	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.26	-6.95	0	2	0	27	266.454	4	↓ MOL2 SDF SMILES Flexibase

37174798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-4-propyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[methyl-[(3R)-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)	3.79	9.24	-44.6	1	2	1	28	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.61	-7.22	0	2	0	27	266.454	4	↓ MOL2 SDF SMILES Flexibase

37174799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-4-propyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[methyl-[(3R)-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)	3.79	9.71	-42.65	1	2	1	28	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.62	-5.49	0	2	0	27	266.454	4	↓ MOL2 SDF SMILES Flexibase

37174800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-4-propyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[methyl-[(3R)-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)	3.79	9.77	-50.65	1	2	1	28	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.29	-6.78	0	2	0	27	266.454	4	↓ MOL2 SDF SMILES Flexibase

37174801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4R)-4-ethyl-2-[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)	3.23	8.76	-45.42	1	2	1	28	253.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	7.1	-7.64	0	2	0	27	252.427	3	↓ MOL2 SDF SMILES Flexibase

37174802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4S)-4-ethyl-2-[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)	3.23	8.66	-44.18	1	2	1	28	253.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.24	-6.47	0	2	0	27	252.427	3	↓ MOL2 SDF SMILES Flexibase

37174803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1R,2R,4R)-4-ethyl-2-[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)	3.23	8.96	-42.31	1	2	1	28	253.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.86	-5.46	0	2	0	27	252.427	3	↓ MOL2 SDF SMILES Flexibase

37174804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1R,2R,4S)-4-ethyl-2-[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)	3.23	9.01	-50.36	1	2	1	28	253.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	7.53	-6.78	0	2	0	27	252.427	3	↓ MOL2 SDF SMILES Flexibase

37174807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4R)-4-methyl-2-[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)	2.55	8.28	-44.88	1	2	1	28	239.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.85	-6.94	0	2	0	27	238.4	2	↓ MOL2 SDF SMILES Flexibase

37174808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]cyclohexanecarbonitrile (1S,2R,4S)-4-methyl-2-[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)	2.55	8.05	-43.36	1	2	1	28	239.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.62	-6.55	0	2	0	27	238.4	2	↓ 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

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//zinc12.docking.org/results/combination?ring.id=144520&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": "144520"        

    });
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