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ZINC Item

Suppliers, Protomers, & Similar Substances

53926466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(methyl)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)	2.70	9.26	-31.59	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase

53926468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(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)	2.70	8.84	-35.99	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase

53926470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	2.70	8.84	-35.89	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase

53926472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(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)	2.70	9.25	-31.61	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase

53926474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(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)	3.39	9.9	-31.9	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(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)	3.39	9.28	-36.03	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	3.39	9.5	-36.34	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(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)	3.39	9.69	-36.67	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(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)	3.95	10.65	-32.12	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(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)	3.95	10.25	-36.88	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	3.95	10.25	-36.77	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(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)	3.95	10.44	-36.95	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926490

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.03	10.45	-37.5	1	2	1	22	266.449	4	↓ MOL2 SDF SMILES Flexibase

53926492

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.03	10.24	-36.99	1	2	1	22	266.449	4	↓ MOL2 SDF SMILES Flexibase

53926494

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.03	10.04	-36.66	1	2	1	22	266.449	4	↓ MOL2 SDF SMILES Flexibase

53926495

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.03	10.65	-32.59	1	2	1	22	266.449	4	↓ MOL2 SDF SMILES Flexibase

53926987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(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)	3.08	9.59	-29.68	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	3.08	9.36	-29.51	1	2	1	22	238.395	4	↓ MOL2 SDF SMILES Flexibase

53926991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(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)	3.76	10.25	-29.87	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(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)	3.76	9.86	-34.43	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	3.76	9.55	-35.62	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53926997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(ethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(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)	3.76	10.07	-35.55	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53927000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(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)	4.32	11.01	-30.12	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53927002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(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)	4.32	10.67	-35.82	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53927004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(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)	4.32	10.35	-34.9	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53927006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(ethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(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)	4.32	10.83	-35.83	1	2	1	22	266.449	6	↓ MOL2 SDF SMILES Flexibase

53927008

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.40	10.99	-30.55	1	2	1	22	280.476	5	↓ MOL2 SDF SMILES Flexibase

53927010

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.40	10.63	-35.13	1	2	1	22	280.476	5	↓ MOL2 SDF SMILES Flexibase

53929538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(2-hydrox…

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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)	2.07	6.77	-30.34	2	3	1	42	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.63	-6.46	1	3	0	41	253.386	5	↓ MOL2 SDF SMILES Flexibase

53929539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(2-hydrox…

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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)	2.07	6.37	-33.97	2	3	1	42	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.92	-7.64	1	3	0	41	253.386	5	↓ MOL2 SDF SMILES Flexibase

53929541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(2-hydrox…

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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)	2.07	6.37	-35.09	2	3	1	42	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.47	-5.2	1	3	0	41	253.386	5	↓ MOL2 SDF SMILES Flexibase

53929543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(2-hydrox…

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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)	2.07	6.12	-29.67	2	3	1	42	254.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.94	-5.39	1	3	0	41	253.386	5	↓ MOL2 SDF SMILES Flexibase

53929545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(2-hydrox…

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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)	2.75	7.41	-30.67	2	3	1	42	268.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.27	-6.41	1	3	0	41	267.413	6	↓ MOL2 SDF SMILES Flexibase

53929547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(2-hydrox…

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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)	2.75	7.01	-34.36	2	3	1	42	268.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.56	-7.53	1	3	0	41	267.413	6	↓ MOL2 SDF SMILES Flexibase

53929549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(2-hydrox…

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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)	2.75	6.84	-33.94	2	3	1	42	268.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.35	-7.49	1	3	0	41	267.413	6	↓ MOL2 SDF SMILES Flexibase

53929551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(2-hydrox…

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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)	2.75	7.24	-35.75	2	3	1	42	268.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.96	-4.98	1	3	0	41	267.413	6	↓ MOL2 SDF SMILES Flexibase

53929553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopentyl(2-hydrox…

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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)	3.31	8.18	-31.87	2	3	1	42	282.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.38	-5.78	1	3	0	41	281.44	7	↓ MOL2 SDF SMILES Flexibase

53929555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopentyl(2-hydrox…

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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)	3.31	7.76	-34.68	2	3	1	42	282.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.12	-7.48	1	3	0	41	281.44	7	↓ MOL2 SDF SMILES Flexibase

53929557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopentyl(2-hydrox…

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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)	3.31	7.02	-33.82	2	3	1	42	282.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.94	-6.47	1	3	0	41	281.44	7	↓ MOL2 SDF SMILES Flexibase

53929559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopentyl(2-hydrox…

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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)	3.31	7.99	-36.06	2	3	1	42	282.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.09	-7.1	1	3	0	41	281.44	7	↓ MOL2 SDF SMILES Flexibase

53929562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[cyclope…

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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)	3.40	8.16	-31.3	2	3	1	42	296.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.03	-6.28	1	3	0	41	295.467	6	↓ MOL2 SDF SMILES Flexibase

53929563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[cyclope…

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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)	3.40	7.47	-38.27	2	3	1	42	296.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.16	-4.65	1	3	0	41	295.467	6	↓ MOL2 SDF SMILES Flexibase

53929565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[cyclope…

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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)	3.40	7.6	-34.61	2	3	1	42	296.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	5.11	-7.31	1	3	0	41	295.467	6	↓ MOL2 SDF SMILES Flexibase

53929567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[cyclope…

Find On: PubMed — Wikipedia — Google

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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)	3.40	7.99	-36.59	2	3	1	42	296.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	5.72	-4.8	1	3	0	41	295.467	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 115902
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 = 115902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115902&filter.purchasability=annotated

Embed Link to Results

<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": "115902"        

    });
</script>

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