ZINC 12

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ZINC Item

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35254220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-isopropyl-5-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2R,5R)-2-isopropyl-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)	5.79	10.51	-29.16	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-isopropyl-5-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2R,5S)-2-isopropyl-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)	5.79	9.9	-32.15	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-isopropyl-5-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2S,5R)-2-isopropyl-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)	5.79	10.26	-31.18	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-isopropyl-5-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2S,5S)-2-isopropyl-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)	5.79	10.06	-31.11	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,3R)-3-methyl-N-[(1S)-1-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)	4.04	8.67	-32.6	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,3S)-3-methyl-N-[(1S)-1-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)	4.04	8.44	-32.26	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254235

Analogs

60707246
60707249
60707252
60707255
60707258

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,3R)-3-methyl-N-[(1S)-1-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)	4.04	8.47	-32.28	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254237

Analogs

60707246
60707249
60707252
60707255
60707258

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,3S)-3-methyl-N-[(1S)-1-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)	4.04	8.71	-32.63	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,2R)-2-methyl-N-[(1S)-1-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)	4.28	8.54	-31.62	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,2S)-2-methyl-N-[(1S)-1-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)	4.28	8.74	-31.11	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2R)-2-methyl-N-[(1S)-1-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)	4.28	8.42	-32.85	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,2S)-2-methyl-N-[(1S)-1-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)	4.28	8.55	-31.34	2	1	1	17	238.42	4	↓ MOL2 SDF SMILES Flexibase

35254253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-(2-thienyl)ethyl]-4-propyl-cyclohexanamine N-[(1S)-1-methyl-2-(2-thienyl)et…

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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)	5.05	10.33	-31.71	2	1	1	17	266.474	6	↓ MOL2 SDF SMILES Flexibase

35254255

Analogs

60707324

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-(2-thienyl)ethyl]-4-propyl-cyclohexanamine N-[(1R)-1-methyl-2-(2-thienyl)et…

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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)	5.05	10.28	-34.23	2	1	1	17	266.474	6	↓ MOL2 SDF SMILES Flexibase

35254271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-tert-butyl-N-[(1S)-1-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)	5.14	10.32	-32.04	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-tert-butyl-N-[(1R)-1-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)	5.14	10.21	-34.49	2	1	1	17	280.501	5	↓ MOL2 SDF SMILES Flexibase

35254273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-ethyl-N-[(1S)-1-methyl-2-(2-th…

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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)	4.49	9.36	-32.71	2	1	1	17	252.447	5	↓ MOL2 SDF SMILES Flexibase

35254275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-ethyl-N-[(1R)-1-methyl-2-(2-th…

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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)	4.49	9.34	-35.37	2	1	1	17	252.447	5	↓ MOL2 SDF SMILES Flexibase

35254284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine N-[(1S)-1-methyl-2-(2-thienyl)et…

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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)	4.04	8.1	-32.07	2	1	1	17	224.393	4	↓ MOL2 SDF SMILES Flexibase

35254286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine N-[(1R)-1-methyl-2-(2-thienyl)et…

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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)	4.04	8.05	-34.7	2	1	1	17	224.393	4	↓ MOL2 SDF SMILES Flexibase

35254295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dimethylpropyl)-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-(1,1-dimethylpropyl)-N-[(1S)-1…

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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)	5.47	10.55	-33.28	2	1	1	17	294.528	6	↓ MOL2 SDF SMILES Flexibase

35254296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dimethylpropyl)-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine 4-(1,1-dimethylpropyl)-N-[(1R)-1…

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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)	5.47	10.52	-35.98	2	1	1	17	294.528	6	↓ MOL2 SDF SMILES Flexibase

35254297

Analogs

60707246
60707249
60707252
60707255
60707258

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-3,3,5-trimethyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,5S)-3,3,5-trimethyl-N-[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	9.55	-33.27	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

35254299

Analogs

60707246
60707249
60707252
60707255

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-3,3,5-trimethyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,5R)-3,3,5-trimethyl-N-[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	9.5	-33.18	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

35254300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-3,3,5-trimethyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,5S)-3,3,5-trimethyl-N-[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	9.53	-33.19	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

35254301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-3,3,5-trimethyl-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,5R)-3,3,5-trimethyl-N-[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	9.57	-33.29	2	1	1	17	266.474	4	↓ MOL2 SDF SMILES Flexibase

19992560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[2-(2-thienyl)ethyl]cyclohexan-1-amine 4-tert-butyl-N-[2-(2-thienyl)eth…

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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)	4.81	9.64	-43.31	2	1	1	17	266.474	5	↓ MOL2 SDF SMILES Flexibase

20002291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N-dimethyl-1-(2-thienyl)-N'-[(1R,5S)-3,3,5-trimethylcyclohexyl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-(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)	4.17	7.75	-40.74	2	2	1	20	295.516	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.18	-124.11	3	2	2	21	296.524	5	↓ MOL2 SDF SMILES Flexibase

20002294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N-dimethyl-1-(2-thienyl)-N'-[(1R,5R)-3,3,5-trimethylcyclohexyl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-(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)	4.17	7.79	-40.58	2	2	1	20	295.516	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.22	-124.24	3	2	2	21	296.524	5	↓ MOL2 SDF SMILES Flexibase

20002297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N-dimethyl-1-(2-thienyl)-N'-[(1S,5S)-3,3,5-trimethylcyclohexyl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-(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)	4.17	7.89	-40.91	2	2	1	20	295.516	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.31	-124.1	3	2	2	21	296.524	5	↓ MOL2 SDF SMILES Flexibase

20002300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N-dimethyl-1-(2-thienyl)-N'-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethane-1,2-diamine (1R)-N,N-dimethyl-1-(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)	4.17	8.02	-40.96	2	2	1	20	295.516	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.42	-123.16	3	2	2	21	296.524	5	↓ MOL2 SDF SMILES Flexibase

36865967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(2S,6R)-2,6-dimethylcyclohexyl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N'-[(2S,6R)-2,6-dimethylcyc…

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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)	4.00	7.55	-32.23	2	2	1	20	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.87	-0.84	1	2	0	15	280.481	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	10.05	-106.92	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase

36865968

Analogs

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Popular Name: (1S)-N'-[(2S,6S)-2,6-dimethylcyclohexyl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N'-[(2S,6S)-2,6-dimethylcyc…

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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)	4.00	7.35	-34.51	2	2	1	20	281.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.69	-110.32	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase

36865969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(2R,6R)-2,6-dimethylcyclohexyl]-N,N-dimethyl-1-(2-thienyl)ethane-1,2-diamine (1S)-N'-[(2R,6R)-2,6-dimethylcyc…

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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)	4.00	7.2	-34.61	2	2	1	20	281.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.67	-109.29	3	2	2	21	282.497	5	↓ MOL2 SDF SMILES Flexibase

54824075

Analogs

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Popular Name: (1S,2R)-2-[2-(2-thienyl)ethylamino]cyclohexanecarbonitrile (1S,2R)-2-[2-(2-thienyl)ethylami…

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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)	3.36	7.53	-49.31	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.46	-7.9	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54824076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(2-thienyl)ethylamino]cyclohexanecarbonitrile (1S,2S)-2-[2-(2-thienyl)ethylami…

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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)	3.36	7.75	-45.37	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.73	-6.79	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54824077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(2-thienyl)ethylamino]cyclohexanecarbonitrile (1R,2R)-2-[2-(2-thienyl)ethylami…

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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)	3.36	7.75	-46.03	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.56	-5.5	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54824078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(2-thienyl)ethylamino]cyclohexanecarbonitrile (1R,2S)-2-[2-(2-thienyl)ethylami…

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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)	3.36	7.53	-50.25	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.43	-6.7	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

69847007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methoxy-N-[2-(2-thienyl)ethyl]cyclohexanamine (1S,3R)-3-methoxy-N-[2-(2-thieny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.52	-42.9	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase

69847012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[2-(2-thienyl)ethyl]cyclohexanamine (1S,3S)-3-methoxy-N-[2-(2-thieny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.67	-40.6	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase

69847014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methoxy-N-[2-(2-thienyl)ethyl]cyclohexanamine (1R,3R)-3-methoxy-N-[2-(2-thieny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.67	-40.7	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase

69847016

Analogs

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Popular Name: (1R,3S)-3-methoxy-N-[2-(2-thienyl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[2-(2-thieny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.52	-42.79	2	2	1	26	240.392	5	↓ MOL2 SDF SMILES Flexibase

70112739

Analogs

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Popular Name: (1S)-2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(1S,2R,4R)-2,4-dimethyl…

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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)	2.96	5.79	-36.89	3	2	1	37	254.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.01	-2.05	2	2	0	32	253.411	4	↓ MOL2 SDF SMILES Flexibase

70112740

Analogs

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Popular Name: (1S)-2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(1S,2R,4S)-2,4-dimethyl…

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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)	2.96	5.39	-39.02	3	2	1	37	254.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.37	-2.12	2	2	0	32	253.411	4	↓ MOL2 SDF SMILES Flexibase

70112741

Analogs

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Popular Name: (1S)-2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(1R,2R,4R)-2,4-dimethyl…

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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)	2.96	5.59	-38.68	3	2	1	37	254.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.63	-2.1	2	2	0	32	253.411	4	↓ MOL2 SDF SMILES Flexibase

70112742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(1R,2R,4S)-2,4-dimethyl…

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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)	2.96	5.36	-38.75	3	2	1	37	254.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.41	-2	2	2	0	32	253.411	4	↓ MOL2 SDF SMILES Flexibase

70327918

Analogs

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Popular Name: (1R,3S)-3-methoxy-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1S)-1-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)	3.27	7.1	-35.07	2	2	1	26	254.419	5	↓ MOL2 SDF SMILES Flexibase

70327920

Analogs

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Popular Name: (1R,3S)-3-methoxy-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(1R)-1-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)	3.27	7.04	-37.2	2	2	1	26	254.419	5	↓ MOL2 SDF SMILES Flexibase

70327924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[(1S)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(1S)-1-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)	3.27	7.22	-31.58	2	2	1	26	254.419	5	↓ MOL2 SDF SMILES Flexibase

70327925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methoxy-N-[(1R)-1-methyl-2-(2-thienyl)ethyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(1R)-1-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)	3.27	7.21	-34.29	2	2	1	26	254.419	5	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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