UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(methoxymethyl)-9H-pyrido[3,4-b]indole 1-(methoxymethyl)-9H-pyrido[3,4-…

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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) 2.57 -1.29 -8.16 1 3 0 38 212.252 2 ↓
Lo Low (pH 4.5-6) 2.57 -1.24 -30.66 2 3 1 39 213.26 2 ↓

Analogs

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Popular Name: N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethyl-propane-1,3-diamine N-[(9-butylpyrido[3,4-b]indol-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 8800 0.26 Functional ≤ 10μM
Z103200-1-O 769-P (cluster #1 Of 1), Other Other 2200 0.29 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 2600 0.29 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 4600 0.28 Functional ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 6200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103196 Z103196 22RV1 8800 0.26 Functional ≤ 10μM
Z103200 Z103200 769-P 2200 0.29 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4600 0.28 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2600 0.29 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 6200 0.27 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) 4.95 10.07 -31.4 2 4 1 34 367.561 11 ↓
Hi High (pH 8-9.5) 4.95 11.78 -35.77 2 4 1 34 367.561 11 ↓
Mid Mid (pH 6-8) 4.95 12.19 -79.89 3 4 2 36 368.569 11 ↓

Analogs

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Popular Name: octyl octyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 7100 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 7100 0.18 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) 5.05 13.45 -19.38 2 9 0 131 524.577 11 ↓
Lo Low (pH 4.5-6) 5.05 13.81 -38.2 3 9 1 132 525.585 11 ↓

Analogs

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Popular Name: 1-[5-(2-chlorophenyl)-2-furyl]-4-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole 1-[5-(2-chlorophenyl)-2-furyl]-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) 7.73 13.6 -11.45 1 4 0 51 450.925 4 ↓
Lo Low (pH 4.5-6) 7.73 13.85 -32.51 2 4 1 52 451.933 4 ↓

Analogs

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Popular Name: 1-[5-(2-chlorophenyl)-2-furyl]-4-(2,4-dichlorophenyl)-9H-pyrido[3,4-b]indole 1-[5-(2-chlorophenyl)-2-furyl]-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) 8.67 15.12 -8.75 1 3 0 42 489.789 3 ↓
Lo Low (pH 4.5-6) 8.67 15.38 -33.1 2 3 1 43 490.797 3 ↓

Analogs

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Popular Name: 1-(2-Furyl)-pyrido(3,4-b)indole; 9H-Pyrido(3,4-b)indole, 1-(2-furyl)-; BRN 0989132; LS-133531 1-(2-Furyl)-pyrido(3,4-b)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) 3.19 6.7 -9.18 1 3 0 42 234.258 1 ↓
Lo Low (pH 4.5-6) 3.19 6.97 -31.49 2 3 1 43 235.266 1 ↓

Analogs

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Popular Name: 9-(4'-Aminophenyl)-9H-pyrido[3,4-b]indole 9-(4'-Aminophenyl)-9H-pyrido[3,4…

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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) 2.79 7.89 -8.02 2 3 0 44 259.312 1 ↓

Analogs

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Popular Name: 9-(4'-Hydroxyaminophenyl)-9H-pyrido[3,4-b]indole 9-(4'-Hydroxyaminophenyl)-9H-pyr…

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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 6.79 -10.06 2 4 0 50 275.311 2 ↓

Analogs

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Popular Name: 5-methyl-11-pyrido[3,4-b]indol-9-yl-quinolino[3,2-b]indole 5-methyl-11-pyrido[3,4-b]indol-9…

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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) 6.29 13.99 -23.57 0 4 0 36 398.469 1 ↓

Analogs

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Popular Name: 1'-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one 1'-(1-methyl-9H-pyrido[3,4-b]ind…

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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) 4.17 7.85 -14.63 2 7 0 87 426.476 1 ↓
Mid Mid (pH 6-8) 4.17 7.9 -37.95 3 7 1 89 427.484 1 ↓

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) 4.39 10.3 -28.44 1 4 1 45 297.378 5 ↓
Mid Mid (pH 6-8) 4.39 9.9 -9.74 0 4 0 44 296.37 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) 2.95 7.95 -29.06 1 4 1 45 255.297 2 ↓
Mid Mid (pH 6-8) 2.95 7.56 -10.66 0 4 0 44 254.289 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) 4.54 11.09 -10.86 0 4 0 44 330.387 4 ↓
Mid Mid (pH 6-8) 4.54 11.48 -30.96 1 4 1 45 331.395 4 ↓

Analogs

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Popular Name: (9-butyl-1-methyl-pyrido[3,4-b]indol-3-yl)-thiomorpholino-methanone (9-butyl-1-methyl-pyrido[3,4-b]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) 4.38 11.53 -10.21 0 4 0 38 367.518 4 ↓
Mid Mid (pH 6-8) 4.38 11.87 -32.73 1 4 1 39 368.526 4 ↓

Analogs

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Popular Name: [1-methyl-9-(3-methylbut-2-enyl)pyrido[3,4-b]indol-3-yl]-thiomorpholino-methanone [1-methyl-9-(3-methylbut-2-enyl)…

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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) 4.62 12.05 -10.28 0 4 0 38 379.529 3 ↓
Mid Mid (pH 6-8) 4.62 12.21 -33.22 1 4 1 39 380.537 3 ↓

Analogs

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Popular Name: (1-methyl-9H-pyrido[3,4-b]indol-3-yl)-thiomorpholino-methanone (1-methyl-9H-pyrido[3,4-b]indol-…

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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) 2.88 8.03 -10.12 1 4 0 49 311.41 1 ↓
Mid Mid (pH 6-8) 2.88 8.14 -33.46 2 4 1 50 312.418 1 ↓

Analogs

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Popular Name: (9-benzyl-1-methyl-pyrido[3,4-b]indol-3-yl)-thiomorpholino-methanone (9-benzyl-1-methyl-pyrido[3,4-b]…

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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) 4.54 12.95 -11.64 0 4 0 38 401.535 3 ↓
Mid Mid (pH 6-8) 4.54 13.1 -36.47 1 4 1 39 402.543 3 ↓

Analogs

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Popular Name: (1-methyl-9H-pyrido[3,4-b]indol-3-yl)-(1-piperidyl)methanone (1-methyl-9H-pyrido[3,4-b]indol-…

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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) 3.40 8.27 -10.78 1 4 0 49 293.37 1 ↓
Mid Mid (pH 6-8) 3.40 8.33 -32.43 2 4 1 50 294.378 1 ↓

Analogs

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Popular Name: (1-methyl-9-prop-2-ynyl-pyrido[3,4-b]indol-3-yl)-thiomorpholino-methanone (1-methyl-9-prop-2-ynyl-pyrido[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) 3.10 10.8 -11.12 0 4 0 38 349.459 2 ↓
Mid Mid (pH 6-8) 3.10 10.96 -33.72 1 4 1 39 350.467 2 ↓

Analogs

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Popular Name: [9-[(4-fluorophenyl)methyl]-1-methyl-pyrido[3,4-b]indol-3-yl]-thiomorpholino-methanone [9-[(4-fluorophenyl)methyl]-1-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) 4.70 13.02 -13.42 0 4 0 38 419.525 3 ↓
Mid Mid (pH 6-8) 4.70 13.17 -40.56 1 4 1 39 420.533 3 ↓

Analogs

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Popular Name: 2-adamantyl 2-adamantyl

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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) 6.11 11.39 -17 4 8 0 116 580.729 10 ↓
Lo Low (pH 4.5-6) 6.11 11.46 -33.52 5 8 1 118 581.737 10 ↓

Analogs

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Popular Name: 2-adamantyl 2-adamantyl

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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) 6.20 12.83 -25.34 2 9 0 119 628.795 10 ↓
Lo Low (pH 4.5-6) 6.20 12.9 -44.31 3 9 1 121 629.803 10 ↓

Analogs

35454571
35454571
35454575
35454575
35454579
35454579
35454583
35454583

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Popular Name: (4S,5S,6S)-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-6-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethy (4S,5S,6S)-4-(9H-pyrido[3,4-b]in…

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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) 1.02 0.14 -62.95 5 11 -1 177 511.507 7 ↓
Lo Low (pH 4.5-6) 1.02 0.38 -33.22 6 11 0 179 512.515 7 ↓
Lo Low (pH 4.5-6) 1.02 -0.67 -46.71 7 11 1 176 513.523 7 ↓

Analogs

35454571
35454571
35454575
35454575
35454579
35454579
35454583
35454583

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Popular Name: (4S,5S,6S)-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy (4S,5S,6S)-4-(9H-pyrido[3,4-b]in…

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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) 1.02 -0.69 -56.35 5 11 -1 177 511.507 7 ↓
Lo Low (pH 4.5-6) 1.02 -0.45 -42.32 6 11 0 179 512.515 7 ↓
Lo Low (pH 4.5-6) 1.02 -1.47 -49.65 7 11 1 176 513.523 7 ↓

Analogs

35454571
35454571
35454575
35454575
35454579
35454579
35454583
35454583

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethy (4S,5S,6S)-4-(9H-pyrido[3,4-b]in…

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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) 1.02 -0.66 -61.26 5 11 -1 177 511.507 7 ↓
Lo Low (pH 4.5-6) 1.02 -0.43 -47.95 6 11 0 179 512.515 7 ↓
Lo Low (pH 4.5-6) 1.02 -1.55 -52.93 7 11 1 176 513.523 7 ↓

Analogs

35454571
35454571
35454575
35454575
35454579
35454579
35454583
35454583

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy (4S,5S,6S)-4-(9H-pyrido[3,4-b]in…

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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) 1.02 -0.69 -60.47 5 11 -1 177 511.507 7 ↓
Lo Low (pH 4.5-6) 1.02 -0.46 -48.52 6 11 0 179 512.515 7 ↓
Lo Low (pH 4.5-6) 1.02 -1.39 -51.68 7 11 1 176 513.523 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 124 0.23 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 100 0.23 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 30 0.25 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 124 0.23 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 30 0.25 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 124 0.23 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 100 0.23 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 100 0.23 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 100 0.23 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) 7.14 15.89 -17.76 2 8 0 110 558.638 6 ↓
Mid Mid (pH 6-8) 7.14 16.34 -44.31 3 8 1 111 559.646 6 ↓
Lo Low (pH 4.5-6) 7.14 16.79 -76.81 4 8 2 112 560.654 6 ↓

Analogs

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Popular Name: (3-bromophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (3-bromophenyl)-(9H-pyrido[3,4-b…

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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) 4.85 9.86 -9.79 1 3 0 46 351.203 2 ↓
Lo Low (pH 4.5-6) 4.85 9.28 -35.94 2 3 1 47 352.211 2 ↓

Analogs

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Popular Name: (S)-(4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol (S)-(4-methoxyphenyl)-(9H-pyrido…

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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) 3.59 6.23 -36.14 3 4 1 59 305.357 3 ↓
Mid Mid (pH 6-8) 3.59 5.55 -9.26 2 4 0 58 304.349 3 ↓

Analogs

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Popular Name: (R)-(4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol (R)-(4-methoxyphenyl)-(9H-pyrido…

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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) 3.59 6.27 -35.94 3 4 1 59 305.357 3 ↓
Mid Mid (pH 6-8) 3.59 5.59 -9.26 2 4 0 58 304.349 3 ↓

Analogs

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Popular Name: 1-(4-nitrobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic 1-(4-nitrobenzoyl)-9H-pyrido[3,4…

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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) 4.05 10.49 -48.61 1 8 -1 132 360.305 4 ↓
Lo Low (pH 4.5-6) 4.05 9.89 -30.15 2 8 0 133 361.313 4 ↓

Analogs

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Popular Name: 1-(2-nitrobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic 1-(2-nitrobenzoyl)-9H-pyrido[3,4…

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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) 4.01 9.69 -60.9 1 8 -1 132 360.305 4 ↓
Lo Low (pH 4.5-6) 4.01 9.98 -29.99 2 8 0 133 361.313 4 ↓

Analogs

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Popular Name: p-tolyl(9H-pyrido[3,4-b]indol-1-yl)methanone p-tolyl(9H-pyrido[3,4-b]indol-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) 4.51 9.92 -10.05 1 3 0 46 286.334 2 ↓
Lo Low (pH 4.5-6) 4.51 9.33 -32.93 2 3 1 47 287.342 2 ↓

Analogs

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Popular Name: m-tolyl(9H-pyrido[3,4-b]indol-1-yl)methanone m-tolyl(9H-pyrido[3,4-b]indol-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) 4.49 9.91 -10.24 1 3 0 46 286.334 2 ↓
Lo Low (pH 4.5-6) 4.49 9.34 -32.88 2 3 1 47 287.342 2 ↓

Analogs

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Popular Name: (4-bromophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (4-bromophenyl)-(9H-pyrido[3,4-b…

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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 9.87 -8.32 1 3 0 46 351.203 2 ↓
Lo Low (pH 4.5-6) 4.88 9.29 -34.88 2 3 1 47 352.211 2 ↓

Analogs

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Popular Name: (2-bromophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (2-bromophenyl)-(9H-pyrido[3,4-b…

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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) 4.83 9.86 -10.74 1 3 0 46 351.203 2 ↓
Lo Low (pH 4.5-6) 4.83 9.57 -13.81 2 3 0 47 352.211 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (4-methoxyphenyl)-(9H-pyrido[3,4…

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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) 4.12 8.57 -10.23 1 4 0 55 302.333 3 ↓
Lo Low (pH 4.5-6) 4.12 7.99 -34.17 2 4 1 56 303.341 3 ↓

Analogs

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Popular Name: (4-nitrophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (4-nitrophenyl)-(9H-pyrido[3,4-b…

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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) 4.03 9.96 -9.9 1 6 0 92 317.304 3 ↓
Lo Low (pH 4.5-6) 4.03 9.38 -41.75 2 6 1 93 318.312 3 ↓

Analogs

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Popular Name: (3-nitrophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (3-nitrophenyl)-(9H-pyrido[3,4-b…

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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) 4.00 9.95 -13.74 1 6 0 92 317.304 3 ↓
Lo Low (pH 4.5-6) 4.00 9.37 -44.24 2 6 1 93 318.312 3 ↓

Analogs

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Popular Name: (S)-p-tolyl(9H-pyrido[3,4-b]indol-1-yl)methanol (S)-p-tolyl(9H-pyrido[3,4-b]indo…

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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) 3.98 7.61 -33.8 3 3 1 50 289.358 2 ↓
Mid Mid (pH 6-8) 3.98 6.93 -8.07 2 3 0 49 288.35 2 ↓

Analogs

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Popular Name: (R)-p-tolyl(9H-pyrido[3,4-b]indol-1-yl)methanol (R)-p-tolyl(9H-pyrido[3,4-b]indo…

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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) 3.98 7.64 -33.68 3 3 1 50 289.358 2 ↓
Mid Mid (pH 6-8) 3.98 6.97 -7.99 2 3 0 49 288.35 2 ↓

Analogs

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Popular Name: (R)-(4-bromophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol (R)-(4-bromophenyl)-(9H-pyrido[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) 4.34 7.6 -36.8 3 3 1 50 354.227 2 ↓
Mid Mid (pH 6-8) 4.34 6.9 -7.65 2 3 0 49 353.219 2 ↓

Analogs

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Popular Name: (S)-(4-bromophenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol (S)-(4-bromophenyl)-(9H-pyrido[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) 4.34 7.56 -36.94 3 3 1 50 354.227 2 ↓
Mid Mid (pH 6-8) 4.34 6.88 -7.66 2 3 0 49 353.219 2 ↓

Analogs

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Popular Name: 1-benzoyl-9H-pyrido[3,4-b]indole-3-carboxylic 1-benzoyl-9H-pyrido[3,4-b]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) 4.09 9.78 -51.47 1 5 -1 86 315.308 3 ↓
Lo Low (pH 4.5-6) 4.09 9.17 -26.5 2 5 0 87 316.316 3 ↓

Analogs

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Popular Name: N-isobutyl-9H-pyrido[3,4-b]indol-3-amine N-isobutyl-9H-pyrido[3,4-b]indol…

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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) 3.69 7.33 -29.56 3 3 1 42 240.33 3 ↓
Hi High (pH 8-9.5) 3.69 6.88 -6.3 2 3 0 41 239.322 3 ↓

Analogs

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Popular Name: N-(2,2-dimethylpropyl)-9H-pyrido[3,4-b]indol-3-amine N-(2,2-dimethylpropyl)-9H-pyrido…

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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) 4.27 8.02 -29.62 3 3 1 42 254.357 3 ↓
Hi High (pH 8-9.5) 4.27 7.56 -6.09 2 3 0 41 253.349 3 ↓

Analogs

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Popular Name: N-(cyclohexylmethyl)-9H-pyrido[3,4-b]indol-3-amine N-(cyclohexylmethyl)-9H-pyrido[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) 4.86 9.24 -30.57 3 3 1 42 280.395 3 ↓
Hi High (pH 8-9.5) 4.86 8.79 -6.12 2 3 0 41 279.387 3 ↓

Analogs

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Popular Name: N-phenethyl-9H-pyrido[3,4-b]indol-3-amine N-phenethyl-9H-pyrido[3,4-b]indo…

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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 9.63 -32.5 3 3 1 42 288.374 4 ↓
Hi High (pH 8-9.5) 4.38 9.18 -7.5 2 3 0 41 287.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone (3-methoxyphenyl)-(9H-pyrido[3,4…

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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) 4.10 8.55 -10.59 1 4 0 55 302.333 3 ↓
Lo Low (pH 4.5-6) 4.10 7.96 -32.84 2 4 1 56 303.341 3 ↓

Analogs

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Popular Name: BRD-K52644654-001-01-4 BRD-K52644654-001-01-4

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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) 4.36 10.6 -10.41 0 3 0 35 286.334 1 ↓
Mid Mid (pH 6-8) 4.36 11.07 -36.67 1 3 1 36 287.342 1 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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