UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,7-dimethoxy-1-methyl-xanthen-9-one 3,7-dimethoxy-1-methyl-xanthen-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) 4.01 6.21 -9.51 0 4 0 49 270.284 2 ↓

Analogs

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Popular Name: 6-[(2S)-3-(diethylamino)-2-hydroxy-propoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanth 6-[(2S)-3-(diethylamino)-2-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 1000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1000 0.22 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) 6.77 10.26 -48.35 4 8 1 114 540.677 12 ↓
Hi High (pH 8-9.5) 6.77 10.57 -70.26 3 8 0 117 539.669 12 ↓
Hi High (pH 8-9.5) 6.77 11.24 -81.08 3 8 0 117 539.669 12 ↓

Analogs

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Popular Name: 6-[(2R)-3-(diethylamino)-2-hydroxy-propoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanth 6-[(2R)-3-(diethylamino)-2-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 1000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1000 0.22 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) 6.77 10.01 -48 4 8 1 114 540.677 12 ↓
Hi High (pH 8-9.5) 6.77 10.9 -69.56 3 8 0 117 539.669 12 ↓
Hi High (pH 8-9.5) 6.77 10.99 -81 3 8 0 117 539.669 12 ↓

Analogs

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Popular Name: 1,6,7-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one 1,6,7-trihydroxy-8-(3-hydroxy-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) 5.13 3.47 -11.71 4 7 0 120 428.481 6 ↓
Hi High (pH 8-9.5) 5.13 4.39 -46.36 3 7 -1 123 427.473 6 ↓
Hi High (pH 8-9.5) 5.13 4.45 -57.15 3 7 -1 123 427.473 6 ↓

Analogs

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Popular Name: 1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,8-trihydroxy-6-methoxy-xanthen-9-one 1,7-bis[(2E)-3,7-dimethylocta-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) 9.03 13.72 -12.34 3 6 0 100 546.704 11 ↓
Hi High (pH 8-9.5) 9.03 14.7 -61.42 2 6 -1 103 545.696 11 ↓
Hi High (pH 8-9.5) 9.03 14.65 -47.63 2 6 -1 103 545.696 11 ↓

Analogs

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Popular Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 4-[(2E)-3,7-dimethylocta-2,6-die…

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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) 7.46 8.22 -11.6 4 6 0 111 464.558 7 ↓
Hi High (pH 8-9.5) 7.46 9.15 -46.3 3 6 -1 114 463.55 7 ↓

Analogs

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Popular Name: 6-(2-diethylaminoethyloxy)-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one 6-(2-diethylaminoethyloxy)-1,3-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 1000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1000 0.23 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) 7.41 12.37 -44.61 3 7 1 94 510.651 11 ↓
Hi High (pH 8-9.5) 7.41 9.86 -10.81 2 7 0 92 509.643 11 ↓

Analogs

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Popular Name: 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-xanthene-4-carbaldehyde 1,3,6-trihydroxy-7-methoxy-2,8-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) 5.83 7.77 -14.36 3 7 0 117 438.476 6 ↓

Analogs

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Popular Name: Cudratricusxanthone A Cudratricusxanthone A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 7090 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5930 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5930 0.25 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 7090 0.25 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) 5.99 4.43 -11.69 4 6 0 111 396.439 4 ↓

Analogs

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Popular Name: 5-(1,1-dimethylprop-2-enyl)-3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one 5-(1,1-dimethylprop-2-enyl)-3,6,…

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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) 6.26 6.25 -10.98 3 6 0 100 410.466 5 ↓

Analogs

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Popular Name: Cudraxanthone D Cudraxanthone D

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 278 0.31 Binding ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 6200 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 143 0.32 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 143 0.32 Binding ≤ 10μM
Z102352 Z102352 Plasma 6200 0.24 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) 6.06 6.5 -11.14 3 6 0 100 410.466 5 ↓

Analogs

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Popular Name: 2-(1,1-dimethylprop-2-enyl)-1,3,5,6-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one 2-(1,1-dimethylprop-2-enyl)-1,3,…

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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) 6.22 5.19 -12.73 4 6 0 111 396.439 4 ↓

Analogs

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Popular Name: Cudraxanthone L Cudraxanthone L

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 228 0.32 Binding ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 3800 0.26 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 4720 0.26 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3150 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 138 0.33 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 138 0.33 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3150 0.27 Functional ≤ 10μM
Z102352 Z102352 Plasma 3800 0.26 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 4720 0.26 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) 5.99 4.7 -10.72 4 6 0 111 396.439 4 ↓

Analogs

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Popular Name: 2-(1,1-dimethylprop-2-enyl)-1,3,5,6-tetrahydroxy-xanthen-9-one 2-(1,1-dimethylprop-2-enyl)-1,3,…

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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) 4.20 1.75 -12.7 4 6 0 111 328.32 2 ↓

Analogs

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Popular Name: 2-(1,1-dimethylprop-2-enyl)-1,3,5-trihydroxy-6-(3-methylbut-2-enoxy)xanthen-9-one 2-(1,1-dimethylprop-2-enyl)-1,3,…

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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) 6.19 6.76 -11.48 3 6 0 100 396.439 5 ↓

Analogs

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Popular Name: MANGOSTIN TRIMETHYL ETHER MANGOSTIN TRIMETHYL ETHER

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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) 6.97 12.82 -10.67 0 6 0 67 452.547 8 ↓

Analogs

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Popular Name: N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE N-(1,4-DIHYDRO-5H-TETRAZOL-5-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) 1.94 4.03 -128.31 0 9 -2 131 341.308 3 ↓
Mid Mid (pH 6-8) 1.94 3.97 -51.47 1 9 -1 133 342.316 3 ↓
Mid Mid (pH 6-8) 1.94 4.15 -46.61 1 9 -1 133 342.316 3 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-hydroxy-9-oxo-xanthen-3-yl)oxy-acetamide N-[(3R)-1,1-dioxothiolan-3-yl]-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) 1.94 3.27 -26.64 2 8 0 123 403.412 4 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-hydroxy-9-oxo-xanthen-3-yl)oxy-acetamide N-[(3S)-1,1-dioxothiolan-3-yl]-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) 1.94 3.27 -26.59 2 8 0 123 403.412 4 ↓

Analogs

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Popular Name: 5-(2-carboxyethyl)-6-decoxy-9-oxo-xanthene-2-carboxylic 5-(2-carboxyethyl)-6-decoxy-9-ox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.30 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 513 0.26 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 7902 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 43 0.30 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 43 0.30 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1214 0.24 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 513 0.26 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) 7.83 14.43 -104.6 0 7 -2 120 466.53 14 ↓

Analogs

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Popular Name: 6-hydroxy-1-methoxy-9H-xanthen-9-one 6-hydroxy-1-methoxy-9H-xanthen-9…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4160 0.42 Functional ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 822 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 415 0.50 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 49.8 0.57 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) 3.08 0.41 -12.85 1 4 0 59 242.23 1 ↓

Analogs

34611142
34611142
3894834
3894834

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Popular Name: Sieber linker Sieber linker

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 1100 0.52 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) 3.07 -0.29 -9.56 1 3 0 50 212.204 0 ↓

Analogs

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Popular Name: 3-(3-imidazol-1-ylpropylamino)xanthen-9-one 3-(3-imidazol-1-ylpropylamino)xa…

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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) 3.36 10.42 -45.11 2 5 1 61 320.372 5 ↓
Mid Mid (pH 6-8) 3.55 8.97 -74.86 3 5 2 66 321.38 4 ↓
Mid Mid (pH 6-8) 3.36 9.91 -16.41 1 5 0 60 319.364 5 ↓

Analogs

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Popular Name: 2-(3-imidazol-1-ylpropylamino)xanthen-9-one 2-(3-imidazol-1-ylpropylamino)xa…

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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) 3.36 10.42 -43.65 2 5 1 61 320.372 5 ↓
Mid Mid (pH 6-8) 3.36 9.91 -16.68 1 5 0 60 319.364 5 ↓

Analogs

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Popular Name: 6-[2-(1-hydroxycyclohexyl)ethynyl]-1-methoxy-xanthen-9-one 6-[2-(1-hydroxycyclohexyl)ethyny…

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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) 5.10 9.33 -12.18 1 4 0 60 348.398 1 ↓

Analogs

15935761
15935761

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Popular Name: 3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]xanthen-9-one 3-[2-[(2R)-1-methylpyrrolidin-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) 4.09 9.78 -45.87 2 4 1 47 323.416 4 ↓
Mid Mid (pH 6-8) 4.28 8.31 -79.5 3 4 2 52 324.424 3 ↓

Analogs

15935760
15935760

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Popular Name: 3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]xanthen-9-one 3-[2-[(2S)-1-methylpyrrolidin-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) 4.09 9.58 -45.85 2 4 1 47 323.416 4 ↓
Mid Mid (pH 6-8) 4.28 8.12 -79.39 3 4 2 52 324.424 3 ↓

Analogs

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Popular Name: 3-(3-morpholinopropylamino)xanthen-9-one 3-(3-morpholinopropylamino)xanth…

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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) 3.55 5.81 -11.51 1 5 0 55 338.407 5 ↓
Mid Mid (pH 6-8) 3.55 8.09 -50.79 2 5 1 56 339.415 5 ↓
Mid Mid (pH 6-8) 3.74 6.63 -83.09 3 5 2 61 340.423 4 ↓

Analogs

15935764
15935764

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Popular Name: 2-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]xanthen-9-one 2-[2-[(2R)-1-methylpyrrolidin-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) 4.09 9.76 -45.57 2 4 1 47 323.416 4 ↓

Analogs

15935763
15935763

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Popular Name: 2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylamino]xanthen-9-one 2-[2-[(2S)-1-methylpyrrolidin-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) 4.09 9.58 -45.54 2 4 1 47 323.416 4 ↓

Analogs

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Popular Name: 6-(1H-indol-5-yl)-1-methoxy-xanthen-9-one 6-(1H-indol-5-yl)-1-methoxy-xant…

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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) 5.55 10.85 -15.36 1 4 0 55 341.366 2 ↓

Analogs

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Popular Name: 1-(6-bromohexoxy)xanthen-9-one 1-(6-bromohexoxy)xanthen-9-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) 5.87 12.23 -13.41 0 3 0 39 375.262 7 ↓

Parameters Provided:

ring.id = 15143
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 = 15143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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