UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43967926
43967926
43967928
43967928
43967930
43967930

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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) 3.85 10.49 -27.01 1 11 0 137 591.668 8 ↓
Hi High (pH 8-9.5) 3.85 11.31 -47.28 0 11 -1 140 590.66 8 ↓

Analogs

43967926
43967926
43967928
43967928
43967930
43967930

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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) 3.85 11.31 -23.68 1 11 0 137 591.668 8 ↓
Hi High (pH 8-9.5) 3.85 12.3 -39.4 0 11 -1 140 590.66 8 ↓

Analogs

43967926
43967926
43967928
43967928
43967930
43967930

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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) 3.85 10.33 -26.4 1 11 0 137 591.668 8 ↓
Hi High (pH 8-9.5) 3.85 11.14 -43.85 0 11 -1 140 590.66 8 ↓

Analogs

3951786
3951786

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2R,3R,4R,5S,6S)-3,4,5 (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 4.15 -20.66 5 9 0 140 571.573 9 ↓

Analogs

3951786
3951786

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2R,3R,4R,5S,6S)-3,4,5 (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 4.13 -20.55 5 9 0 140 571.573 9 ↓

Analogs

3951786
3951786

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2S,3R,4R,5S,6S)-3,4,5 (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 3.97 -20.09 5 9 0 140 571.573 9 ↓

Analogs

3951786
3951786

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[(2S,3R,4R,5S,6S)-3,4,5 (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 3.94 -20.05 5 9 0 140 571.573 9 ↓

Analogs

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[[(2S,3S,4R,5R,6S)-3,4, (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 6.54 -19.9 4 9 0 129 585.6 10 ↓

Analogs

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[[(2S,3S,4R,5R,6R)-3,4, (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 6.36 -18.37 4 9 0 129 585.6 10 ↓

Analogs

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[[(2S,3S,4R,5S,6S)-3,4, (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 5.55 -18.97 4 9 0 129 585.6 10 ↓

Analogs

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Popular Name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-[4-[[(2S,3S,4R,5S,6R)-3,4, (3R,4S)-1-(4-fluorophenyl)-3-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 5.67 -18.12 4 9 0 129 585.6 10 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(4-aminophenyl)acetyl]amino]-8-oxo-3-(trifluoromethyl)-1-azabicyclo[4.2.0 (6R,7S)-7-[[(2R)-2-amino-2-(4-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.06 2.26 -91.91 6 8 0 143 398.341 5 ↓
Mid Mid (pH 6-8) -2.06 1.96 -57.22 5 8 -1 142 397.333 5 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(4-fluorophenyl)acetyl]amino]-8-oxo-3-(trifluoromethyl)-1-azabicyclo[4.2. (6R,7S)-7-[[(2R)-2-amino-2-(4-fl…

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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) -0.98 4.48 -99.64 4 7 0 117 401.316 5 ↓
Mid Mid (pH 6-8) -0.98 4.17 -57.09 3 7 -1 116 400.308 5 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(3-bromophenyl)acetyl]amino]-8-oxo-3-(trifluoromethyl)-1-azabicyclo[4.2.0 (6R,7S)-7-[[(2R)-2-amino-2-(3-br…

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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) -0.36 5.04 -94.93 4 7 0 117 462.222 5 ↓
Mid Mid (pH 6-8) -0.36 4.73 -56.29 3 7 -1 116 461.214 5 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(3-methanesulfonamidophenyl)acetyl]amino]-8-oxo-3-(trifluoromethyl)-1-aza (6R,7S)-7-[[(2R)-2-amino-2-(3-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) -1.93 1.07 -111.42 5 10 0 163 476.433 7 ↓
Hi High (pH 8-9.5) -1.93 0.82 -104.93 3 10 -2 164 474.417 7 ↓
Mid Mid (pH 6-8) -1.93 1.14 -129.02 4 10 -1 165 475.425 7 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(p-tolyl)acetyl]amino]-8-oxo-3-(trifluoromethyl)-1-azabicyclo[4.2.0]oct-2 (6R,7S)-7-[[(2R)-2-amino-2-(p-to…

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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) -0.69 5.08 -93.42 4 7 0 117 397.353 5 ↓
Mid Mid (pH 6-8) -0.69 4.77 -55.89 3 7 -1 116 396.345 5 ↓

Analogs

33818996
33818996
28525126
28525126
28525128
28525128

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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) 2.56 11.52 -31.36 2 8 0 105 479.577 12 ↓

Analogs

33818995
33818995
28525126
28525126

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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) 2.56 11.34 -22.48 2 8 0 105 479.577 12 ↓

Analogs

33819000
33819000
39375822
39375822
39375823
39375823
39375824
39375824
39375825
39375825

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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) 2.35 10.38 -27.82 2 8 0 105 465.55 11 ↓

Analogs

39375822
39375822
39375823
39375823
39375824
39375824
39375825
39375825
33818999
33818999

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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) 2.35 10.41 -30.89 2 8 0 105 465.55 11 ↓

Analogs

22048217
22048217

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Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)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) 1.23 5.67 -16.16 2 6 0 82 354.815 5 ↓
Mid Mid (pH 6-8) 1.23 5.97 -57.93 3 6 1 83 355.823 5 ↓

Analogs

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Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)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) 1.23 5.48 -15.29 2 6 0 82 354.815 5 ↓
Mid Mid (pH 6-8) 1.23 5.78 -60.35 3 6 1 83 355.823 5 ↓

Analogs

22048217
22048217

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Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)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) 1.23 5.47 -13.79 2 6 0 82 354.815 5 ↓
Mid Mid (pH 6-8) 1.23 5.79 -60.58 3 6 1 83 355.823 5 ↓

Analogs

22048217
22048217

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Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)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) 1.23 5.65 -14.49 2 6 0 82 354.815 5 ↓
Mid Mid (pH 6-8) 1.23 5.96 -57.99 3 6 1 83 355.823 5 ↓

Analogs

2003375
2003375

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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) -0.43 2.4 -15.08 2 5 0 73 248.691 2 ↓
Mid Mid (pH 6-8) -0.43 2.69 -56.39 3 5 1 74 249.699 2 ↓

Analogs

2003375
2003375

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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) -0.43 2.2 -14.27 2 5 0 73 248.691 2 ↓
Mid Mid (pH 6-8) -0.43 2.51 -58.63 3 5 1 74 249.699 2 ↓

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) -0.43 2.2 -12.66 2 5 0 73 248.691 2 ↓
Mid Mid (pH 6-8) -0.43 2.52 -58.78 3 5 1 74 249.699 2 ↓

Analogs

2003375
2003375

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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) -0.43 2.38 -13.49 2 5 0 73 248.691 2 ↓
Mid Mid (pH 6-8) -0.43 2.69 -56.34 3 5 1 74 249.699 2 ↓

Analogs

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Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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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) 3.06 6.08 -20.02 1 10 0 115 516.591 12 ↓
Mid Mid (pH 6-8) 3.06 8.38 -52.78 2 10 1 116 517.599 12 ↓

Analogs

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Popular Name: (R)-4-Nitrobenzyl 2-diazo-4-((2R,3S)-3-((R)-1-hydroxyethyl)-4-oxoazetidin-2-yl)-3-oxopentanoate (R)-4-Nitrobenzyl 2-diazo-4-((2R…

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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) 0.48 3.71 -18.8 2 11 0 176 390.352 9 ↓

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) 4.09 6.56 -16.69 1 6 0 68 326.352 7 ↓

Analogs

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Popular Name: (3S,4R)-1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(4-hydroxy-3-methoxy-phenyl)aze (3S,4R)-1-[5-(carbazol-9-ylmethy…

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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) 4.38 11.46 -19.09 1 7 0 80 490.972 5 ↓

Analogs

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Popular Name: (3S,4S)-1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(4-hydroxy-3-methoxy-phenyl)aze (3S,4S)-1-[5-(carbazol-9-ylmethy…

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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) 4.38 11.66 -15.62 1 7 0 80 490.972 5 ↓

Analogs

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Popular Name: (3R,4R)-1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(4-hydroxy-3-methoxy-phenyl)aze (3R,4R)-1-[5-(carbazol-9-ylmethy…

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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) 4.38 11.66 -16.47 1 7 0 80 490.972 5 ↓

Analogs

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Popular Name: (3R,4S)-1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(4-hydroxy-3-methoxy-phenyl)aze (3R,4S)-1-[5-(carbazol-9-ylmethy…

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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) 4.38 11.46 -17.55 1 7 0 80 490.972 5 ↓

Analogs

36143603
36143603

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 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) 5.77 19.1 -29.24 0 8 0 93 586.644 11 ↓
Mid Mid (pH 6-8) 5.61 18.72 -67.16 0 8 -1 99 585.636 10 ↓

Analogs

36143600
36143600

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 100 0.22 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) 5.76 19.48 -30.62 0 8 0 93 586.644 11 ↓

Analogs

20613997
20613997
20613999
20613999
20614001
20614001
33874348
33874348
33874350
33874350

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Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6S,7S)-3-(acetoxymethyl)-7-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 7.83 -76.26 1 13 -1 179 452.425 9 ↓

Analogs

20613999
20613999
20614001
20614001
33874348
33874348
33874350
33874350
33874352
33874352

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Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6R,7S)-3-(acetoxymethyl)-7-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 7.61 -77.2 1 13 -1 179 452.425 9 ↓

Analogs

20614001
20614001
33874348
33874348
33874350
33874350
33874352
33874352
33874354
33874354

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Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6S,7R)-3-(acetoxymethyl)-7-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 7.67 -71.14 1 13 -1 179 452.425 9 ↓

Analogs

33874348
33874348
33874350
33874350
33874352
33874352
33874354
33874354
20613995
20613995

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6R,7R)-3-(acetoxymethyl)-7-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 8 -75.99 1 13 -1 179 452.425 9 ↓

Analogs

20614005
20614005
20614007
20614007
20614009
20614009

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Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6S,7S)-3-(acetoxymethyl)-7-[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) -0.63 7.19 -78.33 1 13 -1 179 452.425 10 ↓

Analogs

20614007
20614007
20614009
20614009
20614003
20614003

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6R,7S)-3-(acetoxymethyl)-7-[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) -0.63 7.08 -80.28 1 13 -1 179 452.425 10 ↓

Analogs

20614009
20614009
20614003
20614003
20614005
20614005

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6S,7R)-3-(acetoxymethyl)-7-[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) -0.63 7.05 -79.07 1 13 -1 179 452.425 10 ↓

Analogs

20614003
20614003
20614005
20614005

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6R,7R)-3-(acetoxymethyl)-7-[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) -0.63 7.11 -76.69 1 13 -1 179 452.425 10 ↓

Analogs

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Popular Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-(imidazo[2,1-f]pyr (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,…

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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) -4.59 6.83 -65.77 3 14 0 185 515.537 7 ↓

Analogs

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Popular Name: 1-azaspiro[3.3]heptan-2-one 1-azaspiro[3.3]heptan-2-one

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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) 0.28 0.25 -7.28 1 2 0 29 111.144 0 ↓

Analogs

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Popular Name: [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-azetidin-2-yl]methyl]hexyl] [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-…

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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) 5.44 9.36 -11.4 2 6 0 85 396.572 16 ↓

Analogs

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Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 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) 3.87 1.02 -14.79 0 11 0 150 495.45 9 ↓

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 680 0.29 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 680 0.29 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) 3.91 1.57 -14.2 0 9 0 124 471.431 7 ↓

Parameters Provided:

ring.id = 3717
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 = 3717 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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