ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36096107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(3,4-dimetho…

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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)	3.98	9.32	-48.01	2	5	1	52	402.555	13	↓ MOL2 SDF SMILES Flexibase

36096108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(3,4-dimetho…

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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)	3.98	9.82	-47.35	2	5	1	52	402.555	13	↓ MOL2 SDF SMILES Flexibase

36096172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[2-methoxyeth…

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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)	2.67	7.39	-38.55	2	5	1	52	360.474	12	↓ MOL2 SDF SMILES Flexibase

36096173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2R)-1-benzyloxy-3-[2-methoxyeth…

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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)	2.67	7.2	-37.72	2	5	1	52	360.474	12	↓ MOL2 SDF SMILES Flexibase

36096207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[isopentyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[isopentyl-[(…

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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)	4.34	9.71	-37.12	2	4	1	43	372.529	12	↓ MOL2 SDF SMILES Flexibase

36096209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[isopentyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2R)-1-benzyloxy-3-[isopentyl-[(…

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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)	4.34	10.04	-37.4	2	4	1	43	372.529	12	↓ MOL2 SDF SMILES Flexibase

36096234

Analogs

37849173
37849174

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2-fluorophe…

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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)	2.78	8.06	-41.17	2	4	1	43	348.438	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.86	-11.58	1	4	0	42	347.43	11	↓ MOL2 SDF SMILES Flexibase

36096235

Analogs

37849173
37849174

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2-fluorophe…

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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)	2.78	7.82	-40.56	2	4	1	43	348.438	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.66	-8.5	1	4	0	42	347.43	11	↓ MOL2 SDF SMILES Flexibase

36096261

Analogs

37849173
37849174

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2-fluorophe…

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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)	3.05	8.35	-38.23	2	4	1	43	362.465	12	↓ MOL2 SDF SMILES Flexibase

36096263

Analogs

37849173
37849174

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2-fluorophe…

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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)	3.05	8.47	-42.71	2	4	1	43	362.465	12	↓ MOL2 SDF SMILES Flexibase

36096330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2-fluorophenyl)methyl-isopentyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2-fluorophe…

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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)	4.44	10.38	-39	2	3	1	34	360.493	11	↓ MOL2 SDF SMILES Flexibase

36096332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2-fluorophenyl)methyl-isopentyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2-fluorophe…

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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)	4.44	10.67	-40.76	2	3	1	34	360.493	11	↓ MOL2 SDF SMILES Flexibase

36096738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isobutyl)amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl(isobutyl)amino]-3…

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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)	3.80	9.53	-39.1	2	3	1	34	328.476	10	↓ MOL2 SDF SMILES Flexibase

36096739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isobutyl)amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl(isobutyl)amino]-3…

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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)	3.80	8.91	-39.55	2	3	1	34	328.476	10	↓ MOL2 SDF SMILES Flexibase

36096783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(2-methoxyethyl)amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl(2-methoxyethyl)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)	2.66	8.01	-39.47	2	4	1	43	330.448	11	↓ MOL2 SDF SMILES Flexibase

36096786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(2-methoxyethyl)amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl(2-methoxyethyl)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)	2.66	7.74	-39.75	2	4	1	43	330.448	11	↓ MOL2 SDF SMILES Flexibase

36096872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isopropyl)amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl(isopropyl)amino]-…

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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)	3.35	8.94	-39.14	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isopropyl)amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl(isopropyl)amino]-…

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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)	3.35	8.69	-39.15	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(3-methoxypropyl)amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl(3-methoxypropyl)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)	2.93	7.77	-39.51	2	4	1	43	344.475	12	↓ MOL2 SDF SMILES Flexibase

36096941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(3-methoxypropyl)amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl(3-methoxypropyl)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)	2.93	8.43	-39.12	2	4	1	43	344.475	12	↓ MOL2 SDF SMILES Flexibase

36096960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[benzyl(propyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[benzyl(propy…

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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)	3.55	9.61	-38.78	2	3	1	34	314.449	10	↓ MOL2 SDF SMILES Flexibase

36096962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[benzyl(propyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[benzyl(propy…

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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)	3.55	9.32	-38.86	2	3	1	34	314.449	10	↓ MOL2 SDF SMILES Flexibase

36097044

Analogs

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Popular Name: (2S)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,3-dimetho…

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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)	3.62	9.55	-40.36	2	5	1	52	388.528	12	↓ MOL2 SDF SMILES Flexibase

36097046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,3-dimetho…

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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)	3.62	9.36	-40.03	2	5	1	52	388.528	12	↓ MOL2 SDF SMILES Flexibase

36097099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,3-dimetho…

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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)	2.48	7.29	-42.3	2	6	1	62	390.5	13	↓ MOL2 SDF SMILES Flexibase

36097101

Analogs

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Popular Name: (2R)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,3-dimetho…

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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)	2.48	7.1	-42.01	2	6	1	62	390.5	13	↓ MOL2 SDF SMILES Flexibase

36097164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,3-dimetho…

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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	7.4	-41.25	2	6	1	62	404.527	14	↓ MOL2 SDF SMILES Flexibase

36097166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,3-dimetho…

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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	7.75	-43.27	2	6	1	62	404.527	14	↓ MOL2 SDF SMILES Flexibase

36097215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-propyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,3-dimetho…

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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)	3.37	8.33	-40.19	2	5	1	52	374.501	12	↓ MOL2 SDF SMILES Flexibase

36097217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-propyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,3-dimetho…

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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)	3.37	8.68	-40.04	2	5	1	52	374.501	12	↓ MOL2 SDF SMILES Flexibase

36097275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,3-dimetho…

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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)	4.15	9.52	-40.8	2	5	1	52	402.555	13	↓ MOL2 SDF SMILES Flexibase

36097277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,3-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,3-dimetho…

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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)	4.15	10.01	-40.74	2	5	1	52	402.555	13	↓ MOL2 SDF SMILES Flexibase

36097327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,5-dimethy…

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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)	3.49	9.2	-40.01	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36097329

Analogs

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Popular Name: (2R)-1-benzyloxy-3-[(2,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,5-dimethy…

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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)	3.49	9.03	-39.79	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36097420

Analogs

35717677
35717679

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,5-dimethylphenyl)methyl-propyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,5-dimethy…

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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)	4.38	10.34	-39.89	2	3	1	34	342.503	10	↓ MOL2 SDF SMILES Flexibase

36097422

Analogs

35717677
35717679

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,5-dimethylphenyl)methyl-propyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,5-dimethy…

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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)	4.38	10.76	-38.62	2	3	1	34	342.503	10	↓ MOL2 SDF SMILES Flexibase

36098313

Analogs

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Popular Name: (2S)-1-benzyloxy-3-[isopropyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[isopropyl-[(…

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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)	3.38	7.87	-40.47	2	4	1	43	344.475	10	↓ MOL2 SDF SMILES Flexibase

36098315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[isopropyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol (2R)-1-benzyloxy-3-[isopropyl-[(…

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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)	3.38	8.13	-40.14	2	4	1	43	344.475	10	↓ MOL2 SDF SMILES Flexibase

36098360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(3-methoxyphenyl)methyl-[(1R)-1-methylpropyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[(3-methoxyph…

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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)	3.92	8.6	-39.91	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36098362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(3-methoxyphenyl)methyl-[(1S)-1-methylpropyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[(3-methoxyph…

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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)	3.92	8.82	-40.74	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36098706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[isopropyl(m-tolylmethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[isopropyl(m-…

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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)	3.77	9.28	-39.42	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36098708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[isopropyl(m-tolylmethyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[isopropyl(m-…

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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)	3.77	9.49	-39.23	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36098760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[[(1R)-1-methylpropyl]-(m-tolylmethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[[(1R)-1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	10	-38.83	2	3	1	34	342.503	10	↓ MOL2 SDF SMILES Flexibase

36098762

Analogs

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Popular Name: (2S)-1-benzyloxy-3-[[(1S)-1-methylpropyl]-(m-tolylmethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[[(1S)-1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	10.19	-39.14	2	3	1	34	342.503	10	↓ MOL2 SDF SMILES Flexibase

36098919

Analogs

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Popular Name: (2S)-1-benzyloxy-3-[(2,4-dimethylphenyl)methyl-[(1R)-1-methylpropyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,4-dimethy…

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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)	4.71	10.76	-37.86	2	3	1	34	356.53	10	↓ MOL2 SDF SMILES Flexibase

36098921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,4-dimethylphenyl)methyl-[(1S)-1-methylpropyl]amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,4-dimethy…

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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)	4.71	11	-35.38	2	3	1	34	356.53	10	↓ MOL2 SDF SMILES Flexibase

36099624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,4-difluorophenyl)methyl-isobutyl-amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,4-difluor…

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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)	4.05	10.39	-44.12	2	3	1	34	364.456	10	↓ MOL2 SDF SMILES Flexibase

36099626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,4-difluorophenyl)methyl-isobutyl-amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,4-difluor…

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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)	4.05	10.14	-44.3	2	3	1	34	364.456	10	↓ MOL2 SDF SMILES Flexibase

36099669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-benzyloxy-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2S)-1-benzyloxy-3-[(2,4-difluor…

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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)	2.92	8.13	-45.78	2	4	1	43	366.428	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.93	-11.57	1	4	0	42	365.42	11	↓ MOL2 SDF SMILES Flexibase

36099671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-benzyloxy-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]propan-2-ol (2R)-1-benzyloxy-3-[(2,4-difluor…

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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)	2.92	7.9	-46.07	2	4	1	43	366.428	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.63	-11.7	1	4	0	42	365.42	11	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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