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ZINC Item

Suppliers, Protomers, & Similar Substances

53926305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(ethyl)am…

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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)	2.04	8.69	-29.09	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.04	8.32	-33.29	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.73	9.34	-29.43	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(ethyl)am…

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Activity (Go SEA)

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)	2.73	8.97	-34.08	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(ethyl)am…

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Activity (Go SEA)

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)	2.73	8.17	-36.09	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.73	8.75	-30.2	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.29	10.12	-30	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(ethyl)am…

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Activity (Go SEA)

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)	3.29	9.71	-34.52	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.29	8.92	-36.44	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(ethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.29	9.87	-31.73	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[cyclopropyl(ethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[cyclopr…

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Activity (Go SEA)

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)	3.37	10.14	-29.78	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[cyclopropyl(ethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[cyclopr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.37	9.32	-35.69	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.67	7.9	-34.99	1	2	1	22	196.314	3	↓ MOL2 SDF SMILES Flexibase

53926338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.67	7.65	-35.58	1	2	1	22	196.314	3	↓ MOL2 SDF SMILES Flexibase

53926340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.67	7.88	-29.83	1	2	1	22	196.314	3	↓ MOL2 SDF SMILES Flexibase

53926342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(methyl)a…

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Activity (Go SEA)

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)	1.67	7.91	-35.16	1	2	1	22	196.314	3	↓ MOL2 SDF SMILES Flexibase

53926344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.35	8.74	-30.44	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.35	8.34	-34.63	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.35	8.34	-34.91	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.35	8.74	-30.5	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53926352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	9.29	-35.68	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	9.1	-34.91	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	9.1	-35.23	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.91	9.5	-30.67	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[cyclopropyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[cyclopr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.99	9.28	-36.22	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[cyclopropyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[cyclopr…

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Activity (Go SEA)

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)	2.99	9.11	-35.25	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[cyclopropyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[cyclopr…

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Activity (Go SEA)

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)	2.99	8.31	-37.46	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[cyclopropyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[cyclopr…

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Activity (Go SEA)

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)	2.99	9.5	-31.11	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	9.47	-29.73	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	9.27	-28.98	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53926609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(propyl)a…

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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	10.12	-29.52	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	9.38	-35.54	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53926613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	10.88	-29.65	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53926615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	10.47	-34.85	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53926617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(propyl)a…

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Activity (Go SEA)

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	10.17	-35.86	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53926619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(propyl)a…

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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	10.5	-34.54	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53926621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[cyclopropyl(propyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[cyclopr…

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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)	3.87	10.88	-30.15	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53926622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[cyclopropyl(propyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[cyclopr…

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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)	3.87	10.15	-36.25	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53928232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	2.59	7.06	-4.57	0	2	0	20	263.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.58	-36.67	1	2	1	22	264.311	5	↓ MOL2 SDF SMILES Flexibase

53928234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	2.59	6.8	-6.3	0	2	0	20	263.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.67	-37.92	1	2	1	22	264.311	5	↓ MOL2 SDF SMILES Flexibase

53928236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	2.59	7.19	-6.76	0	2	0	20	263.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.61	-35.34	1	2	1	22	264.311	5	↓ MOL2 SDF SMILES Flexibase

53928238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	2.59	6.89	-4.53	0	2	0	20	263.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.57	-36.68	1	2	1	22	264.311	5	↓ MOL2 SDF SMILES Flexibase

53928239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.28	8.15	-7.16	0	2	0	20	277.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.73	-36.04	1	2	1	22	278.338	6	↓ MOL2 SDF SMILES Flexibase

53928241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.28	7.44	-6.26	0	2	0	20	277.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.31	-38.21	1	2	1	22	278.338	6	↓ MOL2 SDF SMILES Flexibase

53928243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.28	7.02	-6.12	0	2	0	20	277.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.01	-42.68	1	2	1	22	278.338	6	↓ MOL2 SDF SMILES Flexibase

53928245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.28	7.55	-5.34	0	2	0	20	277.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.62	-36.94	1	2	1	22	278.338	6	↓ MOL2 SDF SMILES Flexibase

53928247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.84	8.35	-5.75	0	2	0	20	291.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.39	-37.26	1	2	1	22	292.365	7	↓ MOL2 SDF SMILES Flexibase

53928248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.84	8.2	-6.21	0	2	0	20	291.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.06	-38.43	1	2	1	22	292.365	7	↓ MOL2 SDF SMILES Flexibase

53928250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.84	8.05	-6.69	0	2	0	20	291.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.27	-42.56	1	2	1	22	292.365	7	↓ MOL2 SDF SMILES Flexibase

53928252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(2,2,2-tr…

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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)	3.84	8.28	-4.53	0	2	0	20	291.357	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.97	-37.46	1	2	1	22	292.365	7	↓ 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

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 = 115827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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