UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

517126
517126
1574727
1574727
3873173
3873173
3873175
3873175
3881372
3881372

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Popular Name: Lycorine hydrochloride Lycorine hydrochloride

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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) 0.54 0.89 -42.24 3 5 1 63 288.323 0 ↓
Mid Mid (pH 6-8) 0.54 -1.82 -8.16 2 5 0 62 287.315 0 ↓

Analogs

40934443
40934443
35877978
35877978

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Popular Name: [[(2S)-2-methylbutanoyl]oxyBLAHyl] [[(2S)-2-methylbutanoyl]oxyBLAHyl]

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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) 4.78 12.82 -11.9 0 7 0 74 455.551 8 ↓
Mid Mid (pH 6-8) 4.78 14.35 -53.33 1 7 1 76 456.559 8 ↓

Analogs

40934443
40934443
35877978
35877978

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Popular Name: [[(2S)-2-methylbutanoyl]oxyBLAHyl] [[(2S)-2-methylbutanoyl]oxyBLAHyl]

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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) 4.78 12.8 -12.07 0 7 0 74 455.551 8 ↓
Mid Mid (pH 6-8) 4.78 14.35 -53.36 1 7 1 76 456.559 8 ↓

Analogs

40934443
40934443

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Popular Name: [[(2S)-2-methylbutanoyl]oxyBLAHyl] [[(2S)-2-methylbutanoyl]oxyBLAHyl]

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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) 4.78 12.54 -10.33 0 7 0 74 455.551 8 ↓
Mid Mid (pH 6-8) 4.78 14.06 -52.46 1 7 1 76 456.559 8 ↓

Analogs

40934443
40934443

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Popular Name: [[(2S)-2-methylbutanoyl]oxyBLAHyl] [[(2S)-2-methylbutanoyl]oxyBLAHyl]

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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) 4.78 12.53 -10.53 0 7 0 74 455.551 8 ↓
Mid Mid (pH 6-8) 4.78 14.06 -52.83 1 7 1 76 456.559 8 ↓

Analogs

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Popular Name: trimethoxyBLAHol trimethoxyBLAHol

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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) 0.91 4.22 -9.02 1 5 0 51 317.385 3 ↓
Mid Mid (pH 6-8) 0.91 5.68 -42.49 2 5 1 52 318.393 3 ↓

Analogs

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Popular Name: trimethoxyBLAHol trimethoxyBLAHol

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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) 0.91 1.95 -7.66 1 5 0 51 317.385 3 ↓
Mid Mid (pH 6-8) 0.91 4.66 -41.5 2 5 1 52 318.393 3 ↓

Analogs

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Popular Name: trimethoxyBLAHol trimethoxyBLAHol

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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) 0.91 2.91 -9.33 1 5 0 51 317.385 3 ↓
Mid Mid (pH 6-8) 0.91 4.37 -44.19 2 5 1 52 318.393 3 ↓

Analogs

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Popular Name: trimethoxyBLAHol trimethoxyBLAHol

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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) 0.91 0.84 -8.83 1 5 0 51 317.385 3 ↓
Mid Mid (pH 6-8) 0.91 3.54 -41.76 2 5 1 52 318.393 3 ↓

Analogs

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Popular Name: dihydroxyBLAHone dihydroxyBLAHone

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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) -0.30 1.27 -14.48 2 6 0 79 301.298 0 ↓

Analogs

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Popular Name: dihydroxyBLAHone dihydroxyBLAHone

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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) -0.30 0.12 -12.48 2 6 0 79 301.298 0 ↓

Analogs

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Popular Name: dihydroxyBLAHone dihydroxyBLAHone

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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) -0.30 -0.16 -13.45 2 6 0 79 301.298 0 ↓

Analogs

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Popular Name: dihydroxyBLAHone dihydroxyBLAHone

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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) -0.30 1.21 -12.82 2 6 0 79 301.298 0 ↓

Analogs

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Popular Name: 2-[[(1R)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridyl)methylcarbamoyl]-4-methylene-pyrrolidin-1-yl]-1-(cycl 2-[[(1R)-2-[(2S)-2-[(6-carbamimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 32 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 31.9 0.31 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 31.9 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 6.72 -72.78 7 10 1 171 471.582 10 ↓
Hi High (pH 8-9.5) -1.06 5.5 -85.37 6 10 0 166 470.574 10 ↓

Analogs

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Popular Name: 2-[[(1R)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridyl)methylcarbamoyl]-3-methylene-pyrrolidin-1-yl]-1-(cycl 2-[[(1R)-2-[(2S)-2-[(6-carbamimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 56 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 56.3 0.30 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 56.3 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 7.75 -74.41 7 10 1 171 471.582 10 ↓
Hi High (pH 8-9.5) -1.06 6.42 -88.19 6 10 0 166 470.574 10 ↓

Analogs

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Popular Name: O1-benzyl O1-benzyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 9.01 -12.09 0 5 0 56 289.331 6 ↓

Analogs

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Popular Name: O1-benzyl O1-benzyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 9.01 -12.31 0 5 0 56 289.331 6 ↓

Analogs

1713570
1713570

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Popular Name: hydroxy-(hydroxymethyl)-methyl-BLAHdione hydroxy-(hydroxymethyl)-methyl-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) -0.47 1.29 -12.6 2 6 0 81 326.399 1 ↓

Analogs

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Popular Name: 24585-19-1; C08520; Candimine 24585-19-1; C08520; Candimine

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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) 1.21 1.56 -10.79 1 7 0 77 345.351 1 ↓

Analogs

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Popular Name: 41431-22-5; C09424; Erythratidine 41431-22-5; C09424; Erythratidine

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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) 1.66 2.63 -10.11 1 5 0 51 331.412 3 ↓

Analogs

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Popular Name: 2-O-Acetylpseudolycorine; C12237 2-O-Acetylpseudolycorine; C12237

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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 2.67 -11.05 2 6 0 79 331.368 3 ↓

Analogs

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Popular Name: 9-O-Demethyl-2alpha-hydroxyhomolycorine; C12239 9-O-Demethyl-2alpha-hydroxyhomol…

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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) 0.68 -0.25 -9.32 2 6 0 79 317.341 1 ↓

Analogs

14454832
14454832
14454833
14454833

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Popular Name: C12240; Dubiusine C12240; Dubiusine

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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 6.75 -16.02 1 9 0 112 445.468 7 ↓

Analogs

14454832
14454832
14454833
14454833

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Popular Name: C12240; Dubiusine C12240; Dubiusine

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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 6.75 -15.31 1 9 0 112 445.468 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-3-(carboxymethyl)-4-[(E,5S)-6-hydroxy-1,5-dimethyl-6-oxo-hex-2-enylidene]pyrrolidine-2-ca (2R,3R,4E)-3-(carboxymethyl)-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) -0.59 5.66 -129.48 2 7 -2 137 309.318 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-3-(carboxymethyl)-4-[(E,5R)-6-hydroxy-1,5-dimethyl-6-oxo-hex-2-enylidene]pyrrolidine-2-ca (2R,3R,4E)-3-(carboxymethyl)-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) -0.59 5.58 -130.76 2 7 -2 137 309.318 7 ↓

Analogs

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Popular Name: (2S,3R,4E)-3-(carboxymethyl)-4-[(E,5S)-6-hydroxy-1,5-dimethyl-6-oxo-hex-2-enylidene]pyrrolidine-2-ca (2S,3R,4E)-3-(carboxymethyl)-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) -0.59 6.26 -175.81 2 7 -2 137 309.318 7 ↓

Analogs

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Popular Name: (2S,3R,4E)-3-(carboxymethyl)-4-[(E,5R)-6-hydroxy-1,5-dimethyl-6-oxo-hex-2-enylidene]pyrrolidine-2-ca (2S,3R,4E)-3-(carboxymethyl)-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) -0.59 6.21 -178.26 2 7 -2 137 309.318 7 ↓

Analogs

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Popular Name: (5aR,11bR,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one (5aR,11bR,11cS)-9,10-dimethoxy-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 8.12 -48.36 1 5 1 49 316.377 2 ↓

Analogs

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Popular Name: (5aS,11bR,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one (5aS,11bR,11cS)-9,10-dimethoxy-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 8.08 -43.47 1 5 1 49 316.377 2 ↓

Analogs

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Popular Name: (5aR,11bR,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-on (5aR,11bR,11cS)-9-hydroxy-10-met…

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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) 1.59 6.09 -50.16 2 5 1 60 302.35 1 ↓

Analogs

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Popular Name: (5aS,11bR,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-on (5aS,11bR,11cS)-9-hydroxy-10-met…

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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) 1.59 6.02 -44.09 2 5 1 60 302.35 1 ↓

Analogs

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Popular Name: (oxoBLAHyl) (oxoBLAHyl)

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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) 1.06 7.33 -14.18 0 6 0 65 327.336 2 ↓

Analogs

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Popular Name: (oxoBLAHyl) (oxoBLAHyl)

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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) 1.06 6.63 -14.97 0 6 0 65 327.336 2 ↓

Analogs

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Popular Name: (oxoBLAHyl) (oxoBLAHyl)

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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) 1.06 5.17 -14.43 0 6 0 65 327.336 2 ↓

Analogs

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Popular Name: (oxoBLAHyl) (oxoBLAHyl)

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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) 1.06 4.65 -17 0 6 0 65 327.336 2 ↓

Analogs

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Popular Name: (2Z)-2-(1-cyclopropylpyrrolidin-3-ylidene)ethanamine (2Z)-2-(1-cyclopropylpyrrolidin-…

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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 3.95 -94.41 4 2 2 32 154.257 2 ↓
Hi High (pH 8-9.5) 0.10 3.54 -29.35 3 2 1 30 153.249 2 ↓
Mid Mid (pH 6-8) 0.10 1.33 -42.77 3 2 1 31 153.249 2 ↓

Analogs

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Popular Name: (2Z)-2-(1-benzylpyrrolidin-3-ylidene)ethanamine (2Z)-2-(1-benzylpyrrolidin-3-yli…

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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) 1.14 6.17 -103.2 4 2 2 32 204.317 3 ↓
Mid Mid (pH 6-8) 1.14 3.69 -44.15 3 2 1 31 203.309 3 ↓

Analogs

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Popular Name: (2E)-2-(1-methylpyrrolidin-3-ylidene)ethanamine (2E)-2-(1-methylpyrrolidin-3-yli…

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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) -0.26 2.54 -92.05 4 2 2 32 128.219 1 ↓
Mid Mid (pH 6-8) -0.26 -0.13 -43.31 3 2 1 31 127.211 1 ↓

Analogs

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Popular Name: (2E)-2-(1-isopropylpyrrolidin-3-ylidene)ethanamine (2E)-2-(1-isopropylpyrrolidin-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) 0.41 3.76 -91.82 4 2 2 32 156.273 2 ↓
Mid Mid (pH 6-8) 0.41 1.3 -42.99 3 2 1 31 155.265 2 ↓

Analogs

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Popular Name: (3Z)-3-(1-cyclopropylpyrrolidin-3-ylidene)propan-1-amine (3Z)-3-(1-cyclopropylpyrrolidin-…

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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) 0.37 4.73 -90.47 4 2 2 32 168.284 3 ↓
Hi High (pH 8-9.5) 0.37 2.22 -43.01 3 2 1 31 167.276 3 ↓

Analogs

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Popular Name: (3E)-3-(1-isopropylpyrrolidin-3-ylidene)propan-1-amine (3E)-3-(1-isopropylpyrrolidin-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) 0.68 4.52 -87.51 4 2 2 32 170.3 3 ↓
Hi High (pH 8-9.5) 0.68 2.06 -43.5 3 2 1 31 169.292 3 ↓

Analogs

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Popular Name: (3Z)-3-(1-benzylpyrrolidin-3-ylidene)propan-1-amine (3Z)-3-(1-benzylpyrrolidin-3-yli…

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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) 1.40 6.93 -98.84 4 2 2 32 218.344 4 ↓
Hi High (pH 8-9.5) 1.40 4.45 -44.53 3 2 1 31 217.336 4 ↓

Analogs

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Popular Name: (3E)-3-(1-methylpyrrolidin-3-ylidene)propan-1-amine (3E)-3-(1-methylpyrrolidin-3-yli…

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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) 0.01 3.3 -88.26 4 2 2 32 142.246 2 ↓
Hi High (pH 8-9.5) 0.01 0.64 -43.97 3 2 1 31 141.238 2 ↓

Analogs

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Popular Name: 8-[(7aR)-1,2,3,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-qui 8-[(7aR)-1,2,3,5,7,7a-hexahydrop…

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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) 2.30 9.95 -70.36 1 6 -1 77 382.415 3 ↓

Analogs

34963669
34963669

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Popular Name: N-[[(5S)-3-[4-[(3Z)-3-(1-cyanoethylidene)pyrrolidin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]met N-[[(5S)-3-[4-[(3Z)-3-(1-cyanoet…

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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) 2.00 7.26 -19.54 1 7 0 86 372.4 4 ↓

Analogs

34963669
34963669

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Popular Name: N-[[(5S)-3-[4-[(3Z)-3-(cyanomethylene)pyrrolidin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl N-[[(5S)-3-[4-[(3Z)-3-(cyanometh…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.69 -25.93 1 7 0 86 358.373 4 ↓

Analogs

43062932
43062932
43062934
43062934
43062937
43062937

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Popular Name: (6S,6aR,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (6S,6aR,8E)-8-ethylidene-6-hydro…

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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) 0.87 2.55 -10.91 2 4 0 53 244.294 0 ↓

Parameters Provided:

ring.id = 17
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 = 17 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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