UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetrameth [(4E,6Z,8S,9S,10E,12S,13R,14S,16…

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ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 640 0.20 Functional ≤ 10μM

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 8.56 -63.13 3 12 -1 167 600.689 5 ↓
Mid Mid (pH 6-8) 1.98 6.01 -74.04 4 12 0 172 601.697 5 ↓
Mid Mid (pH 6-8) 1.35 7.34 -21.5 4 12 0 164 601.697 5 ↓

Analogs

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Popular Name: 3-(1-benzhydrylazetidin-3-yl)oxy-N-[(1S)-1-cyclohexylethyl]-2-phenyl-quinoline-4-carboxamide 3-(1-benzhydrylazetidin-3-yl)oxy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.65 20.24 -44.3 2 5 1 56 596.795 9 ↓
Hi High (pH 8-9.5) 8.65 18.09 -10.52 1 5 0 54 595.787 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.45 6.32 -37.09 1 5 1 51 241.311 5 ↓
Mid Mid (pH 6-8) 0.45 4.53 -16.17 0 5 0 50 240.303 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.45 5.98 -31.03 1 5 1 51 241.311 5 ↓
Mid Mid (pH 6-8) 0.45 3.87 -9.87 0 5 0 50 240.303 5 ↓

Analogs

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Popular Name: methyl methyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.08 5.86 -44.95 1 5 1 51 229.3 7 ↓
Hi High (pH 8-9.5) -0.08 3.59 -15.18 0 5 0 50 228.292 7 ↓

Analogs

28471256
28471256
28471260
28471260

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Popular Name: benzyl benzyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.84 -14.21 3 7 0 102 395.459 8 ↓

Analogs

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Popular Name: benzyl benzyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.84 -14.51 3 7 0 102 395.459 8 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-N-methyl-azetidin-3-amine N-(3-methoxypropyl)-N-methyl-aze…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 0.17 -38.27 2 3 1 29 159.253 5 ↓
Hi High (pH 8-9.5) 0.23 -1.49 -2.46 1 3 0 24 158.245 5 ↓
Mid Mid (pH 6-8) 0.23 2.44 -110.7 3 3 2 30 160.261 5 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-4-(pyrrolidin-1-ylmethyl)piperidine 1-(azetidin-3-yl)-4-(pyrrolidin-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 6.96 -182.45 4 3 3 25 226.388 3 ↓
Hi High (pH 8-9.5) 1.18 2.8 -34.13 2 3 1 20 224.372 3 ↓
Hi High (pH 8-9.5) 1.18 4.47 -81.35 3 3 2 24 225.38 3 ↓

Analogs

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Popular Name: SazetidineAdihydrochloride SazetidineAdihydrochloride

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 3.49 -43.39 3 4 1 59 261.345 6 ↓
Lo Low (pH 4.5-6) 1.42 3.94 -95.25 4 4 2 60 262.353 6 ↓

Analogs

22053465
22053465
22053470
22053470

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Popular Name: tert-butyl tert-butyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.84 12.6 -49.88 2 8 1 95 449.568 13 ↓
Hi High (pH 8-9.5) 5.84 9.73 -13.55 1 8 0 94 448.56 13 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 12.01 -53.95 2 10 1 122 473.587 17 ↓
Hi High (pH 8-9.5) 2.43 9.14 -16.88 1 10 0 120 472.579 17 ↓
Mid Mid (pH 6-8) 2.43 13.04 -132.86 3 10 2 126 474.595 17 ↓

Analogs

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Popular Name: [(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-(4-propylphenyl)methanone [(2R)-2-(3-methoxyphenyl)azetidi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 10.13 -13.02 0 3 0 30 309.409 5 ↓

Analogs

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Popular Name: [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-(4-propylphenyl)methanone [(2S)-2-(3-methoxyphenyl)azetidi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 10.14 -12.75 0 3 0 30 309.409 5 ↓

Analogs

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Popular Name: 3-(o-tolyl)azetidine 3-(o-tolyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 4.81 -40.83 2 1 1 17 148.229 1 ↓

Analogs

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Popular Name: 3-(4-ethylphenyl)azetidine 3-(4-ethylphenyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 5.72 -39.96 2 1 1 17 162.256 2 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)azetidine 3-(2,4-difluorophenyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 4.38 -45.69 2 1 1 17 170.182 1 ↓

Analogs

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Popular Name: morpholino-[6-[3-(3-pyridyl)azetidin-1-yl]pyrazin-2-yl]methanone morpholino-[6-[3-(3-pyridyl)azet…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.20 5.47 -14.71 0 7 0 71 325.372 3 ↓
Lo Low (pH 4.5-6) 0.20 5.94 -42.61 1 7 1 73 326.38 3 ↓

Analogs

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Popular Name: [3-(2,6-dimethylphenoxy)azetidin-1-yl]-(tetrazolo[1,5-a]pyridin-7-yl)methanone [3-(2,6-dimethylphenoxy)azetidin…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 6.74 -17.41 0 7 0 73 323.356 3 ↓

Analogs

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Popular Name: 3-(azetidin-3-ylmethyl)-1H-indole 3-(azetidin-3-ylmethyl)-1H-indole

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 5.27 -40.12 3 2 1 32 187.266 2 ↓

Analogs

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Popular Name: 3-(4-tert-butylphenyl)azetidine 3-(4-tert-butylphenyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 6.61 -39.74 2 1 1 17 190.31 2 ↓

Analogs

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Popular Name: 3-(3-bromophenyl)azetidine 3-(3-bromophenyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 4.91 -41.39 2 1 1 17 213.098 1 ↓

Analogs

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Popular Name: 6-(azetidin-3-ylmethyl)-3,4-dihydro-1H-quinolin-2-one 6-(azetidin-3-ylmethyl)-3,4-dihy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 4.42 -47.13 3 3 1 46 217.292 2 ↓

Analogs

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Popular Name: 3-[[4-(2-methoxyethoxy)phenyl]methyl]azetidine 3-[[4-(2-methoxyethoxy)phenyl]me…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 4.73 -42.8 2 3 1 35 222.308 6 ↓

Analogs

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Popular Name: [3-[(3-hydroxyazetidin-1-yl)methyl]-8-methyl-imidazo[1,2-a]pyridin-2-yl]-(1-piperidyl)methanone [3-[(3-hydroxyazetidin-1-yl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 7.2 -38.69 2 6 1 62 329.424 3 ↓
Mid Mid (pH 6-8) 1.55 4.04 -15.49 1 6 0 61 328.416 3 ↓

Analogs

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Popular Name: (3R)-3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]-1-methyl-indolin-2-one (3R)-3-benzyl-3-[2-(3-hydroxyaze…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 7.92 -21.01 1 5 0 61 350.418 4 ↓

Analogs

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Popular Name: (3S)-3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxo-ethyl]-1-methyl-indolin-2-one (3S)-3-benzyl-3-[2-(3-hydroxyaze…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 7.88 -19.24 1 5 0 61 350.418 4 ↓

Analogs

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Popular Name: 4-[1-[1-(4-phenoxyphenyl)tetrazol-5-yl]azetidin-3-yl]pyridine 4-[1-[1-(4-phenoxyphenyl)tetrazo…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.41 11.89 -15.9 0 7 0 69 370.416 5 ↓
Mid Mid (pH 6-8) 3.41 12.34 -46.15 1 7 1 70 371.424 5 ↓

Analogs

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Popular Name: 3-(4-bromophenyl)-3-methyl-azetidine 3-(4-bromophenyl)-3-methyl-azeti…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 5.32 -42.71 2 1 1 17 227.125 1 ↓

Analogs

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Popular Name: 3-(3-tert-butyl-2-methoxy-5-methyl-phenyl)azetidine 3-(3-tert-butyl-2-methoxy-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 6.72 -41.9 2 2 1 26 234.363 3 ↓

Analogs

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Popular Name: 3-ethyl-1-[(2R)-2-(4-fluorophenyl)azetidin-1-yl]pentan-1-one 3-ethyl-1-[(2R)-2-(4-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 9.42 -9.67 0 2 0 20 263.356 5 ↓

Analogs

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Popular Name: 3-ethyl-1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]pentan-1-one 3-ethyl-1-[(2S)-2-(4-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 9.41 -9.59 0 2 0 20 263.356 5 ↓

Analogs

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Popular Name: 3-[(3-propoxyphenyl)methyl]azetidine 3-[(3-propoxyphenyl)methyl]azeti…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 6.26 -40.67 2 2 1 26 206.309 5 ↓

Analogs

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Popular Name: (3-hydroxyazetidin-1-yl)-[(3S)-1-(1-phenethyl-4-piperidyl)-3-piperidyl]methanone (3-hydroxyazetidin-1-yl)-[(3S)-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 6.67 -40.91 2 5 1 48 372.533 5 ↓
Mid Mid (pH 6-8) 1.91 6.53 -46.57 2 5 1 48 372.533 5 ↓
Lo Low (pH 4.5-6) 1.91 8.92 -111.96 3 5 2 49 373.541 5 ↓

Analogs

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Popular Name: (3-hydroxyazetidin-1-yl)-[(3R)-1-(1-phenethyl-4-piperidyl)-3-piperidyl]methanone (3-hydroxyazetidin-1-yl)-[(3R)-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 6.8 -42.86 2 5 1 48 372.533 5 ↓
Mid Mid (pH 6-8) 1.91 6.88 -52.48 2 5 1 48 372.533 5 ↓
Lo Low (pH 4.5-6) 1.91 9.05 -116.65 3 5 2 49 373.541 5 ↓

Analogs

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Popular Name: 6-[3-(2-methylphenoxy)azetidine-1-carbonyl]thiazolo[3,2-a]pyrimidin-5-one 6-[3-(2-methylphenoxy)azetidine-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 7.32 -20.53 0 6 0 64 341.392 3 ↓
Lo Low (pH 4.5-6) 1.45 7.81 -52.02 1 6 1 65 342.4 3 ↓

Analogs

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Popular Name: 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodo-anilino)-1-methyl-pyrrol-2-yl]ethanone 1-[4-(3-aminoazetidine-1-carbony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 39 0.41 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 37 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 7 0.46 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 7 0.46 Binding ≤ 10μM
Z103203 Z103203 A375 39 0.41 Functional ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 37 0.42 Functional ≤ 10μM

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.63 -66.27 4 6 1 82 457.267 4 ↓
Mid Mid (pH 6-8) 1.97 6.32 -13.44 3 6 0 80 456.259 4 ↓

Analogs

39952057
39952057
39952065
39952065
39952142
39952142
39952164
39952164
44682137
44682137

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Popular Name: Benzyl 3-(aminomethyl)azetidine-1-carboxylate Benzyl 3-(aminomethyl)azetidine-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 3.75 -58.66 3 4 1 57 221.28 4 ↓
Hi High (pH 8-9.5) 2.36 8.34 -26.91 1 7 0 89 345.351 5 ↓

Analogs

38004684
38004684
38004685
38004685
38004686
38004686
38004687
38004687

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Popular Name: 3-(2-bromobenzyl)azetidine 3-(2-bromobenzyl)azetidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 5.33 -36.93 2 1 1 17 227.125 2 ↓

Analogs

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Popular Name: 3-(azetidin-1-ylsulfonyl)-4-fluoro-N-(5-methyl-2-pyridyl)benzamide 3-(azetidin-1-ylsulfonyl)-4-fluo…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 5.11 -23.55 1 6 0 79 349.387 4 ↓

Analogs

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Popular Name: 3-(azetidin-1-ylsulfonyl)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-fluoro-benzamide 3-(azetidin-1-ylsulfonyl)-N-[(1R…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 3.94 -20.45 1 7 0 84 380.445 5 ↓

Analogs

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Popular Name: 3-(azetidin-1-ylsulfonyl)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-fluoro-benzamide 3-(azetidin-1-ylsulfonyl)-N-[(1S…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 3.9 -20.41 1 7 0 84 380.445 5 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one (2S)-2-amino-1-[3-(2,6-dimethylp…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 5.35 -40.41 4 6 1 86 315.397 5 ↓
Mid Mid (pH 6-8) 0.89 5.01 -13.7 3 6 0 84 314.389 5 ↓
Mid Mid (pH 6-8) 0.89 5.6 -42.95 4 6 1 85 315.397 5 ↓

Analogs

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Popular Name: 4-ethyl-6-[3-(4-pyridyl)azetidin-1-yl]-2-pyrrolidin-1-yl-pyrimidine 4-ethyl-6-[3-(4-pyridyl)azetidin…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 12.01 -27.81 1 5 1 46 310.425 4 ↓
Hi High (pH 8-9.5) 3.25 11.71 -12.18 0 5 0 45 309.417 4 ↓
Mid Mid (pH 6-8) 3.25 12.47 -73.56 2 5 2 48 311.433 4 ↓

Analogs

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Popular Name: 2-[3-(2-pyridyl)azetidin-1-yl]-4-(trifluoromethyl)pyridine 2-[3-(2-pyridyl)azetidin-1-yl]-4…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 7.42 -6.79 0 3 0 29 279.265 3 ↓
Lo Low (pH 4.5-6) 2.27 7.85 -37.49 1 3 1 30 280.273 3 ↓

Analogs

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Popular Name: N-[[4-(3-aminoazetidine-1-carbonyl)-1-propylsulfonyl-4-piperidyl]methyl]-2,4-dichloro-benzamide N-[[4-(3-aminoazetidine-1-carbon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 109 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 109 0.31 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 109 0.31 Binding ≤ 10μM

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 3.41 -67.88 4 8 1 114 492.449 7 ↓
Hi High (pH 8-9.5) 1.25 3.09 -18.1 3 8 0 113 491.441 7 ↓

Analogs

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Popular Name: (3R)-3-(azetidin-1-yl)pyrrolidine (3R)-3-(azetidin-1-yl)pyrrolidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 0.55 -34.52 2 2 1 20 127.211 1 ↓
Hi High (pH 8-9.5) 0.38 -0.93 -1.26 1 2 0 15 126.203 1 ↓
Mid Mid (pH 6-8) 0.38 2.03 -31.19 2 2 1 16 127.211 1 ↓

Analogs

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Popular Name: (3S)-3-(azetidin-1-yl)pyrrolidine (3S)-3-(azetidin-1-yl)pyrrolidine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 0.48 -35.54 2 2 1 20 127.211 1 ↓
Hi High (pH 8-9.5) 0.38 -0.96 -1.9 1 2 0 15 126.203 1 ↓
Mid Mid (pH 6-8) 0.38 2.03 -30.8 2 2 1 16 127.211 1 ↓

Analogs

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Popular Name: 2-(3-fluorophenyl)azetidine hydrochloride 2-(3-fluorophenyl)azetidine hydr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 4.47 -39.73 2 1 1 17 152.192 1 ↓
Hi High (pH 8-9.5) 1.95 3.22 -4.06 1 1 0 12 151.184 1 ↓

Analogs

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Popular Name: 2-(3-fluorophenyl)azetidine hydrochloride 2-(3-fluorophenyl)azetidine hydr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 4.47 -39.73 2 1 1 17 152.192 1 ↓
Hi High (pH 8-9.5) 1.95 2.72 -3.15 1 1 0 12 151.184 1 ↓

Parameters Provided:

ring.id = 3866
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 = 3866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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