ZINC 12

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ZINC Item

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70115225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(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)	3.90	8.17	-3.75	1	2	0	25	275.436	1	↓ MOL2 SDF SMILES Flexibase

70115226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(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)	3.90	8	-3.78	1	2	0	25	275.436	1	↓ MOL2 SDF SMILES Flexibase

70115227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(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)	3.90	8.81	-3.73	1	2	0	25	275.436	1	↓ MOL2 SDF SMILES Flexibase

70115228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(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)	3.90	8.6	-3.74	1	2	0	25	275.436	1	↓ MOL2 SDF SMILES Flexibase

70115229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(1R,2S,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)	3.23	7.37	-7.25	1	2	0	25	261.409	1	↓ MOL2 SDF SMILES Flexibase

70115230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(1S,2S,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)	3.23	8.06	-5.93	1	2	0	25	261.409	1	↓ MOL2 SDF SMILES Flexibase

70115231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(1R,2S,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)	3.23	7.57	-6.29	1	2	0	25	261.409	1	↓ MOL2 SDF SMILES Flexibase

70115232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(1S,2S,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)	3.23	7.75	-6.06	1	2	0	25	261.409	1	↓ MOL2 SDF SMILES Flexibase

70115233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(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)	3.01	7.27	-5.58	1	2	0	25	247.382	1	↓ MOL2 SDF SMILES Flexibase

70115234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(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)	3.01	7.1	-5.46	1	2	0	25	247.382	1	↓ MOL2 SDF SMILES Flexibase

70115235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(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)	3.01	7.91	-5.49	1	2	0	25	247.382	1	↓ MOL2 SDF SMILES Flexibase

70115236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(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)	3.01	7.69	-5.51	1	2	0	25	247.382	1	↓ MOL2 SDF SMILES Flexibase

70115237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(1R,2S,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)	4.12	8.32	-4.8	1	2	0	25	289.463	1	↓ MOL2 SDF SMILES Flexibase

70115238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(1S,2S,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)	4.12	9	-4.09	1	2	0	25	289.463	1	↓ MOL2 SDF SMILES Flexibase

70115239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(1R,2S,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)	4.12	8.5	-4.32	1	2	0	25	289.463	1	↓ MOL2 SDF SMILES Flexibase

70115240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol (4S)-1-[(1S,2S,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)	4.12	8.67	-4.15	1	2	0	25	289.463	1	↓ MOL2 SDF SMILES Flexibase

70115241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(1R,2S,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)	2.42	8.84	-23.91	3	2	0	33	289.487	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	8.54	-2.9	2	2	0	31	288.479	1	↓ MOL2 SDF SMILES Flexibase

70115242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(1S,2S,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)	2.42	9.52	-38.29	3	2	1	33	289.487	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	9.22	-2.2	2	2	0	31	288.479	1	↓ MOL2 SDF SMILES Flexibase

70115243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(1R,2S,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)	2.42	9.03	-37.87	3	2	1	33	289.487	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	8.72	-2.49	2	2	0	31	288.479	1	↓ MOL2 SDF SMILES Flexibase

70115244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(1S,2S,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)	2.42	9.2	-38.44	3	2	1	33	289.487	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	8.9	-2.23	2	2	0	31	288.479	1	↓ MOL2 SDF SMILES Flexibase

70115245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(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)	1.31	7.86	-37.86	3	2	1	33	247.406	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.54	-3.24	2	2	0	31	246.398	1	↓ MOL2 SDF SMILES Flexibase

70115246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(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)	1.31	7.69	-37.92	3	2	1	33	247.406	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.37	-3.18	2	2	0	31	246.398	1	↓ MOL2 SDF SMILES Flexibase

70115247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(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)	1.31	8.5	-37.85	3	2	1	33	247.406	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	8.18	-3.15	2	2	0	31	246.398	1	↓ MOL2 SDF SMILES Flexibase

70115248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(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)	1.31	8.29	-37.78	3	2	1	33	247.406	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.97	-3.17	2	2	0	31	246.398	1	↓ MOL2 SDF SMILES Flexibase

70115249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(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)	2.20	8.72	-38.35	3	2	1	33	275.46	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	8.39	-1.9	2	2	0	31	274.452	1	↓ MOL2 SDF SMILES Flexibase

70115250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(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)	2.20	8.55	-38.41	3	2	1	33	275.46	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	8.22	-1.96	2	2	0	31	274.452	1	↓ MOL2 SDF SMILES Flexibase

70115251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(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)	2.20	9.36	-38.29	3	2	1	33	275.46	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	9.03	-1.89	2	2	0	31	274.452	1	↓ MOL2 SDF SMILES Flexibase

70115252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-6,6-dimethyl-5,7-dihydro-4H-indol-4-amine (4S)-1-[(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)	2.20	9.14	-38.29	3	2	1	33	275.46	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	8.82	-1.87	2	2	0	31	274.452	1	↓ MOL2 SDF SMILES Flexibase

70115253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(1R,2S,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)	1.53	7.99	-26.43	3	2	0	33	261.433	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.68	-4.43	2	2	0	31	260.425	1	↓ MOL2 SDF SMILES Flexibase

70115254

Analogs

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Popular Name: (4S)-1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(1S,2S,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)	1.53	8.65	-37.92	3	2	1	33	261.433	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.35	-3.6	2	2	0	31	260.425	1	↓ MOL2 SDF SMILES Flexibase

70115255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(1R,2S,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)	1.53	8.16	-37.68	3	2	1	33	261.433	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.85	-3.87	2	2	0	31	260.425	1	↓ MOL2 SDF SMILES Flexibase

70115256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2-methyl-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(1S,2S,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)	1.53	8.34	-38.04	3	2	1	33	261.433	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	8.03	-3.66	2	2	0	31	260.425	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 524956
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 = 524956 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=524956&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": "524956"        

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