ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	5.4	-102.33	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.51	-37.14	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62973074

Analogs

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Popular Name: (1-aminocyclohexyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (1-aminocyclohexyl)-[(3R)-3-pyrr…

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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)	1.60	5.59	-103.97	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.77	-41.31	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62976247

Analogs

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Popular Name: (1S,2R)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]cyclohexanecarboxylic (1S,2R)-2-[(3S)-3-pyrrolidin-1-y…

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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)	1.62	8.97	-60.83	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.97	-38.11	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

62976248

Analogs

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Popular Name: (1R,2R)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]cyclohexanecarboxylic (1R,2R)-2-[(3S)-3-pyrrolidin-1-y…

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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)	1.62	8.75	-63.11	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.8	-40.89	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

62976249

Analogs

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Popular Name: (1S,2S)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]cyclohexanecarboxylic (1S,2S)-2-[(3S)-3-pyrrolidin-1-y…

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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)	1.62	8.78	-69.23	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.81	-40.65	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

62976250

Analogs

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Popular Name: (1R,2S)-2-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]cyclohexanecarboxylic (1R,2S)-2-[(3S)-3-pyrrolidin-1-y…

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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)	1.62	8.81	-61.55	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.82	-37.91	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

62976479

Analogs

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Popular Name: [1-(aminomethyl)cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [1-(aminomethyl)cyclohexyl]-[(3S…

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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)	1.01	5.71	-103.81	4	4	2	52	281.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.42	-39.59	3	4	1	51	280.436	3	↓ MOL2 SDF SMILES Flexibase

62976480

Analogs

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Popular Name: [1-(aminomethyl)cyclohexyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [1-(aminomethyl)cyclohexyl]-[(3R…

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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)	1.01	5.73	-101.24	4	4	2	52	281.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.39	-39.79	3	4	1	51	280.436	3	↓ MOL2 SDF SMILES Flexibase

62985486

Analogs

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Popular Name: [(1S,3S,4R)-3-amino-4-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3S,4R)-3-amino-4-methyl-cyc…

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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)	0.87	6.13	-90.71	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985487

Analogs

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Popular Name: [(1S,3S,4S)-3-amino-4-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3S,4S)-3-amino-4-methyl-cyc…

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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)	0.87	6.31	-89.98	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985488

Analogs

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Popular Name: [(1R,3S,4R)-3-amino-4-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3S,4R)-3-amino-4-methyl-cyc…

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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)	0.87	6.06	-87.42	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985489

Analogs

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Popular Name: [(1R,3S,4S)-3-amino-4-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3S,4S)-3-amino-4-methyl-cyc…

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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)	0.87	6.28	-87.86	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985490

Analogs

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Popular Name: [(1R,3R,4S)-4-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3R,4S)-4-amino-3-methyl-cyc…

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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)	0.87	6.6	-87.78	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985491

Analogs

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Popular Name: [(1R,3S,4S)-4-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3S,4S)-4-amino-3-methyl-cyc…

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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)	0.87	6.28	-82.54	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985492

Analogs

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Popular Name: [(1S,3R,4S)-4-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3R,4S)-4-amino-3-methyl-cyc…

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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)	0.87	6.12	-92.76	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985493

Analogs

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Popular Name: [(1S,3S,4S)-4-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3S,4S)-4-amino-3-methyl-cyc…

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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)	0.87	6.31	-93.69	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985500

Analogs

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Popular Name: [(1R,2R,3S)-3-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R,3S)-3-amino-2-methyl-cyc…

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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)	1.10	5.99	-100.03	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985501

Analogs

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Popular Name: [(1R,2S,3S)-3-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2S,3S)-3-amino-2-methyl-cyc…

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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)	1.10	6.19	-90.44	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985502

Analogs

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Popular Name: [(1S,2R,3S)-3-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,3S)-3-amino-2-methyl-cyc…

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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)	1.10	6.03	-87.02	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985503

Analogs

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Popular Name: [(1S,2S,3S)-3-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S,3S)-3-amino-2-methyl-cyc…

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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)	1.10	6.14	-86.65	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985504

Analogs

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Popular Name: [(1S,2R,3R)-2-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,3R)-2-amino-3-methyl-cyc…

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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)	1.10	6.17	-84.71	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.76	-37.5	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985505

Analogs

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Popular Name: [(1S,2R,3S)-2-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,3S)-2-amino-3-methyl-cyc…

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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)	1.10	6.26	-100.46	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.84	-47.85	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985506

Analogs

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Popular Name: [(1R,2R,3R)-2-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R,3R)-2-amino-3-methyl-cyc…

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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)	1.10	6.12	-91.44	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.7	-39.17	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985507

Analogs

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Popular Name: [(1R,2R,3S)-2-amino-3-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R,3S)-2-amino-3-methyl-cyc…

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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)	1.10	6.32	-92.14	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.91	-39.62	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985508

Analogs

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Popular Name: [(1S,2R,5S)-5-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,5S)-5-amino-2-methyl-cyc…

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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)	0.87	5.93	-90.76	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985509

Analogs

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Popular Name: [(1S,2S,5S)-5-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S,5S)-5-amino-2-methyl-cyc…

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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)	0.87	6.14	-98.56	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985510

Analogs

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Popular Name: [(1S,2R,5R)-5-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,5R)-5-amino-2-methyl-cyc…

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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)	0.87	6.06	-88.12	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985511

Analogs

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Popular Name: [(1S,2S,5R)-5-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S,5R)-5-amino-2-methyl-cyc…

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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)	0.87	5.96	-88.16	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985512

Analogs

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Popular Name: [(1R,2S,6R)-2-amino-6-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2S,6R)-2-amino-6-methyl-cyc…

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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)	1.10	6.07	-100.22	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.66	-47.59	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985513

Analogs

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Popular Name: [(1R,2S,6S)-2-amino-6-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2S,6S)-2-amino-6-methyl-cyc…

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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)	1.10	5.94	-99.68	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.54	-46.59	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985514

Analogs

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Popular Name: [(1R,2R,6R)-2-amino-6-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R,6R)-2-amino-6-methyl-cyc…

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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)	1.10	5.84	-92.22	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.53	-40.38	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985515

Analogs

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Popular Name: [(1R,2R,6S)-2-amino-6-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R,6S)-2-amino-6-methyl-cyc…

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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)	1.10	6.05	-100.31	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.64	-45.5	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62985522

Analogs

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Popular Name: [(1S,2R,4R)-4-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,4R)-4-amino-2-methyl-cyc…

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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)	0.87	6.1	-83.08	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985523

Analogs

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Popular Name: [(1S,2S,4R)-4-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S,4R)-4-amino-2-methyl-cyc…

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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)	0.87	5.87	-83.05	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985524

Analogs

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Popular Name: [(1S,2R,4S)-4-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R,4S)-4-amino-2-methyl-cyc…

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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)	0.87	5.91	-93.6	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985525

Analogs

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Popular Name: [(1S,2S,4S)-4-amino-2-methyl-cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S,4S)-4-amino-2-methyl-cyc…

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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)	0.87	6.05	-93.77	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62985526

Analogs

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Popular Name: [(1R,2S)-2-aminocyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2S)-2-aminocyclohexyl]-[(3S…

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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)	0.86	5.6	-99.6	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.18	-46.93	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62985527

Analogs

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Popular Name: [(1R,2R)-2-aminocyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,2R)-2-aminocyclohexyl]-[(3S…

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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)	0.86	5.66	-92.22	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.24	-40.53	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62985528

Analogs

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Popular Name: [(1S,2S)-2-aminocyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2S)-2-aminocyclohexyl]-[(3S…

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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)	0.86	5.67	-92.84	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.26	-41.72	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62985529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-aminocyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,2R)-2-aminocyclohexyl]-[(3S…

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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)	0.86	5.6	-100.39	4	4	2	52	267.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.18	-48.39	3	4	1	51	266.409	2	↓ MOL2 SDF SMILES Flexibase

62985634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-3-(aminomethyl)cyclohexyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3S)-3-(aminomethyl)cyclohex…

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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)	0.94	6.44	-92.11	4	4	2	52	281.444	3	↓ MOL2 SDF SMILES Flexibase

62985635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-3-(aminomethyl)cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1R,3S)-3-(aminomethyl)cyclohex…

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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)	0.94	6.41	-101.18	4	4	2	52	281.444	3	↓ MOL2 SDF SMILES Flexibase

62985636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-3-(aminomethyl)cyclohexyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3S)-3-(aminomethyl)cyclohex…

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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)	0.94	6.1	-87.72	4	4	2	52	281.444	3	↓ MOL2 SDF SMILES Flexibase

62985637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-3-(aminomethyl)cyclohexyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [(1S,3S)-3-(aminomethyl)cyclohex…

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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)	0.94	6.16	-84.14	4	4	2	52	281.444	3	↓ 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 = 323885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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