UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

57585
57585
5998580
5998580
14680042
14680042

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Popular Name: apiole apiole

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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) 2.42 3.78 -8.68 0 4 0 37 222.24 4 ↓

Analogs

403024
403024

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Popular Name: 3,4-Methylenedioxy-N-ethylamphetamine 3,4-Methylenedioxy-N-ethylamphet…

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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) 2.50 5.33 -38.03 2 3 1 35 208.281 4 ↓

Analogs

1842959
1842959

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Popular Name: Olmidine Olmidine

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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) 0.10 -5.32 -41.92 5 5 1 90 195.198 2 ↓

Analogs

1704226
1704226
1704227
1704227
1704228
1704228

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Popular Name: Protokylol Protokylol

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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) 1.97 -5.8 -50.27 5 6 1 95 332.376 6 ↓

Analogs

2005958
2005958
11726811
11726811
22066531
22066531

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Popular Name: BCX-2600 BCX-2600

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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) 3.61 4.56 -6.23 1 3 0 39 234.295 3 ↓

Analogs

403033
403033

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Popular Name: 3,4-Methylenedioxyamphetamine 3,4-Methylenedioxyamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.65 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 996 0.65 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 890 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 890 0.65 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 266 0.71 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 266 0.71 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 478 0.68 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 478 0.68 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 890 0.65 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 266 0.71 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 266 0.71 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 2190 0.61 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 2190 0.61 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 2100 0.61 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 478 0.68 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 478 0.68 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1356 0.63 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) 1.21 2.68 -44.08 3 3 1 46 180.227 2 ↓

Analogs

403053
403053

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Popular Name: 3,4-Methylenedioxymethamphetamine 3,4-Methylenedioxymethamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 405 0.64 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1442 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1060 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 405 0.64 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.73 0.91 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1442 0.58 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 405 0.64 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1060 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.73 0.91 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) 2.12 4.41 -41.72 2 3 1 35 194.254 3 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-piperonylamide N-[4-(4-methylpiperidino)-3-[[(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) 5.05 -1.41 -17.04 2 7 0 79 485.584 6 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-piperonylamide N-[4-(4-methylpiperidino)-3-[[(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) 5.05 -1.4 -16.71 2 7 0 79 485.584 6 ↓

Analogs

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Popular Name: N-[4-pyrrolidino-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-piperonylamide N-[4-pyrrolidino-3-[[(2R)-tetrah…

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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) 2.72 6.21 -21.23 2 8 0 89 437.496 6 ↓

Analogs

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Popular Name: N-[4-pyrrolidino-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-piperonylamide N-[4-pyrrolidino-3-[[(2S)-tetrah…

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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) 2.72 6.18 -20.87 2 8 0 89 437.496 6 ↓

Analogs

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Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(isopropylcarbamoyl)phenyl]-piperonylamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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) 4.01 9.81 -20.17 2 7 0 80 457.53 5 ↓

Analogs

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Popular Name: N-[3-(piperidine-1-carbonyl)-4-pyrrolidino-phenyl]-piperonylamide N-[3-(piperidine-1-carbonyl)-4-p…

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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) 3.03 -3.36 -18.31 1 7 0 71 421.497 4 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-(piperidine-1-carbonyl)phenyl]-piperonylamide N-[4-(4-methylpiperidino)-3-(pip…

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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) 3.77 10.72 -17.75 1 7 0 71 449.551 4 ↓

Analogs

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Popular Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-morpholinoethylcarbamoyl)phenyl]-piperonylamide N-[4-(3,4-dihydro-1H-isoquinolin…

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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 8.45 -18.89 2 9 0 92 528.609 7 ↓
Mid Mid (pH 6-8) 3.21 10.71 -59.27 3 9 1 94 529.617 7 ↓

Analogs

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Popular Name: N-[3-(isopropylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazino]phenyl]-piperonylamide N-[3-(isopropylcarbamoyl)-4-[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) 4.21 8.21 -24.09 2 9 0 92 516.598 7 ↓

Analogs

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Popular Name: N-[3-(cyclohexylcarbamoyl)-4-(4-methylpiperidino)phenyl]-piperonylamide N-[3-(cyclohexylcarbamoyl)-4-(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) 5.00 10.13 -21.46 2 7 0 80 463.578 5 ↓

Analogs

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Popular Name: N-[3-(benzylcarbamoyl)-4-pyrrolidino-phenyl]-piperonylamide N-[3-(benzylcarbamoyl)-4-pyrroli…

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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) 3.74 8.89 -20.56 2 7 0 80 443.503 6 ↓

Analogs

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Popular Name: N-[3-(benzylcarbamoyl)-4-(4-methylpiperidino)phenyl]-piperonylamide N-[3-(benzylcarbamoyl)-4-(4-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) 4.49 10.29 -19.48 2 7 0 80 471.557 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-piperonylamide N-[(1R)-1-[5-[(2-methylbenzyl)th…

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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) 4.75 0.67 -14.43 1 10 0 124 517.567 8 ↓

Analogs

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Popular Name: N-[(1S)-1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-piperonylamide N-[(1S)-1-[5-[(2-methylbenzyl)th…

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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) 4.75 13.79 -14.36 1 10 0 124 517.567 8 ↓

Analogs

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Popular Name: N-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-piperonylamide N-[[5-[(2-methylbenzyl)thio]-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) 4.19 13.04 -17.47 1 10 0 124 503.54 8 ↓

Analogs

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Popular Name: N-[[4-(5-chloro-2-methyl-phenyl)-5-(m-anisylthio)-1,2,4-triazol-3-yl]methyl]-piperonylamide N-[[4-(5-chloro-2-methyl-phenyl)…

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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) 5.34 12.62 -17.1 1 8 0 88 523.014 8 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)-4-piperidino-phenyl]-piperonylamide N-[3-(diethylcarbamoyl)-4-piperi…

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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) 3.38 -1.41 -15.72 1 7 0 71 423.513 6 ↓

Analogs

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Popular Name: N-[3-[[(1S)-1-phenylethyl]carbamoyl]-4-piperidino-phenyl]-piperonylamide N-[3-[[(1S)-1-phenylethyl]carbam…

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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) 4.81 10.71 -21.16 2 7 0 80 471.557 6 ↓

Analogs

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Popular Name: N-[3-[[(1R)-1-phenylethyl]carbamoyl]-4-piperidino-phenyl]-piperonylamide N-[3-[[(1R)-1-phenylethyl]carbam…

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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) 4.81 10.72 -21.51 2 7 0 80 471.557 6 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidino-phenyl]-piperonylamide N-[3-(4-methylpiperidine-1-carbo…

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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) 3.77 10.9 -18.28 1 7 0 71 449.551 4 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)-4-pyrrolidino-phenyl]-piperonylamide N-[3-(diethylcarbamoyl)-4-pyrrol…

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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) 2.87 -2.32 -18.37 1 7 0 71 409.486 6 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidino)phenyl]-piperonylamide N-[3-(4-methylpiperidine-1-carbo…

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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) 4.01 9.86 -17.75 1 7 0 71 463.578 4 ↓

Analogs

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Popular Name: N-[3-(cyclopropylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazino]phenyl]-piperonylamide N-[3-(cyclopropylcarbamoyl)-4-[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) 3.91 8.31 -23.64 2 9 0 92 514.582 7 ↓

Analogs

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Popular Name: N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidino)phenyl]-piperonylamide N-[3-(cyclopropylcarbamoyl)-4-(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) 3.46 -2.58 -16.73 2 7 0 79 421.497 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-piperonyl-a 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 3.54 8.93 -15.57 1 9 0 97 504.012 7 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-piperonylamide N-[4-(4-methylpiperidino)-3-[[(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) 3.47 8.76 -15.13 2 8 0 89 465.55 6 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]-piperonylamide N-[4-(4-methylpiperidino)-3-[[(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) 3.47 8.74 -15.75 2 8 0 89 465.55 6 ↓

Analogs

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Popular Name: N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-N-isobutyl-piperonylamide N-[2-[[5-tert-butyl-2-(4-chlorop…

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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) 5.56 12.9 -18.22 1 8 0 86 511.022 8 ↓

Analogs

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Popular Name: N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-N-methyl-piperonylamide N-[2-[[5-tert-butyl-2-(4-chlorop…

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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) 4.44 10.92 -21.11 1 8 0 86 468.941 6 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-piperonyl-acetamide 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 4.11 7.33 -17.22 1 9 0 97 506.028 8 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-piperonyl-acetamide 2-[[4-[(3S)-4-butyryl-3-methyl-p…

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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) 4.11 7.84 -18.91 1 9 0 97 506.028 8 ↓

Analogs

9426900
9426900
8990777
8990777
4736415
4736415

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Popular Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-nitrothiazol-2-yl)acetamid 2-[[5-(1,3-benzodioxol-5-yl)-4-i…

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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) 3.45 9.53 -17.94 1 11 0 137 462.513 8 ↓
Hi High (pH 8-9.5) 3.63 8.32 -37.27 0 11 -1 143 461.505 8 ↓

Analogs

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Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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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) 5.03 10.26 -13.67 1 7 0 77 473.916 5 ↓

Analogs

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Popular Name: 1-allyl-N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxamide 1-allyl-N-(1,3-benzodioxol-5-ylm…

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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) 1.90 7.54 -56.21 1 7 -1 93 377.376 5 ↓

Analogs

5047173
5047173

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Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-imino-dimethyl-oxo-BLAHcarboxamide N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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) -1.57 8.49 -32.9 3 9 1 112 418.433 3 ↓

Analogs

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Popular Name: benzo[1,3]dioxol-5-ylmethylcarbamoylmethyl benzo[1,3]dioxol-5-ylmethylcarba…

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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) 3.15 9.05 -18.85 1 8 0 91 413.817 7 ↓

Analogs

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Popular Name: 4-[[6-[2-(acetyl-methyl-amino)ethyl]-4-methoxy-benzo[1,3]dioxol-5-yl]methyleneaminoamino]benzoic 4-[[6-[2-(acetyl-methyl-amino)et…

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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) 4.88 8.39 -63.59 1 9 -1 113 412.422 8 ↓

Analogs

1238155
1238155

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Popular Name: 3-(benzo[1,3]dioxol-5-ylaminomethyl)-7-phenyl-9-tert-butyl-5,7,8-triazabicyclo[4.3.0]nona-2,5,9-trie 3-(benzo[1,3]dioxol-5-ylaminomet…

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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) 4.75 9.27 -13.44 2 7 0 81 416.481 5 ↓

Analogs

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Popular Name: N-(2,2-difluorobenzo[1,3]dioxol-5-yl)-2-(oxoBLAHyl)-acetamide N-(2,2-difluorobenzo[1,3]dioxol-…

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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) 2.80 0.47 -30.17 1 8 0 95 399.309 3 ↓

Analogs

6610499
6610499
5777655
5777655
5475131
5475131
5254542
5254542
1676848
1676848

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Popular Name: benzo[1,3]dioxol-5-ylmethyl benzo[1,3]dioxol-5-ylmethyl

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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) 4.42 8.99 -8.51 0 4 0 45 284.311 4 ↓

Analogs

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Popular Name: 1-benzo[1,3]dioxol-5-yl-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone 1-benzo[1,3]dioxol-5-yl-2-[[5-(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) 4.39 -1.61 -12.14 0 6 0 74 368.414 5 ↓

Analogs

5779022
5779022

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Popular Name: 1-(benzo[1,3]dioxol-5-ylcarbamoyl)ethyl 1-(benzo[1,3]dioxol-5-ylcarbamoy…

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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) 3.31 1.64 -22.08 1 9 0 119 384.344 7 ↓

Analogs

5779019
5779019

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Popular Name: 1-(benzo[1,3]dioxol-5-ylcarbamoyl)ethyl 1-(benzo[1,3]dioxol-5-ylcarbamoy…

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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) 3.31 1.61 -21.27 1 9 0 119 384.344 7 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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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 = 44 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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