UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7S,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo- (1R,3aS,5aR,5bR,7S,7aR,11aR,11bR…

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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) 5.94 11.31 -56.82 1 4 -1 77 469.686 2 ↓
Lo Low (pH 4.5-6) 5.94 9.31 -9.84 2 4 0 75 470.694 2 ↓

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7S,7aR,11aR,11bS,13aR,13bS)-7-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo- (1R,3aS,5aR,5bR,7S,7aR,11aR,11bS…

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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) 5.94 11.42 -58.3 1 4 -1 77 469.686 2 ↓
Lo Low (pH 4.5-6) 5.94 9.42 -10.52 2 4 0 75 470.694 2 ↓

Analogs

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Popular Name: 16alpha-hydroxygypsogenic acid 16alpha-hydroxygypsogenic acid

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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 9.94 -106.49 2 6 -2 121 500.676 2 ↓

Analogs

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Popular Name: (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aS,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7, (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,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 9.11 -114.25 2 6 -2 121 500.676 2 ↓

Analogs

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Popular Name: [tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-BLAHyl] [tetramethyl-[(Z)-2-methylbut-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) 5.87 13.38 -27.11 0 5 0 70 414.542 6 ↓

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) 3.88 13.63 -19.84 0 10 0 139 560.64 6 ↓

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) 3.88 13.86 -17.29 0 10 0 139 560.64 6 ↓

Analogs

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Popular Name: (1R,2R,4aS,6aS,6aR,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a, (1R,2R,4aS,6aS,6aR,6bR,8aR,10S,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) 5.84 9.16 -46.53 2 4 -1 81 471.702 1 ↓
Lo Low (pH 4.5-6) 5.84 7.41 -5.58 3 4 0 78 472.71 1 ↓

Analogs

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Popular Name: (1R,2R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a, (1R,2R,4aS,6aS,6aS,6bR,8aR,10S,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) 5.84 9.27 -49.49 2 4 -1 81 471.702 1 ↓
Lo Low (pH 4.5-6) 5.84 7.32 -5.94 3 4 0 78 472.71 1 ↓

Analogs

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Popular Name: hydroxy(heptamethyl)BLAHone hydroxy(heptamethyl)BLAHone

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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) 4.95 11.43 -10 1 3 0 47 454.695 0 ↓

Analogs

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Popular Name: hydroxy(heptamethyl)BLAHone hydroxy(heptamethyl)BLAHone

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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) 4.95 11.49 -10.55 1 3 0 47 454.695 0 ↓

Analogs

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Popular Name: (1R,2R,4aS,6aS,6aS,6bR,8aR,10S,11R,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4 (1R,2R,4aS,6aS,6aS,6bR,8aR,10S,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) 4.93 7.02 -54.07 3 5 -1 101 487.701 1 ↓
Lo Low (pH 4.5-6) 4.93 5.08 -9.2 4 5 0 98 488.709 1 ↓

Analogs

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Popular Name: 3-[[(3R,5S,8R,9S,10R,12R,13S,14R,17S)-12-acetoxy-17-hydroxy-17-[(2S,5S)-5-(1-hydroxy-1-methyl-ethyl) 3-[[(3R,5S,8R,9S,10R,12R,13S,14R…

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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) 5.29 13.26 -57.87 2 9 -1 142 619.816 8 ↓

Analogs

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Popular Name: 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetoxy-17-hydroxy-17-[(2S,5S)-5-(1-hydroxy-1-methyl-ethyl) 3-[[(3R,5S,8R,9S,10R,12R,13R,14R…

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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) 5.29 11.74 -56.12 2 9 -1 142 619.816 8 ↓

Analogs

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Popular Name: 3-[[(3R,5S,8R,9S,10R,12R,13S,14R,17R)-12-acetoxy-17-hydroxy-17-[(2S,5S)-5-(1-hydroxy-1-methyl-ethyl) 3-[[(3R,5S,8R,9S,10R,12R,13S,14R…

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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) 5.29 12.6 -55.42 2 9 -1 142 619.816 8 ↓

Analogs

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Popular Name: 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17R)-12-acetoxy-17-hydroxy-17-[(2S,5S)-5-(1-hydroxy-1-methyl-ethyl) 3-[[(3R,5S,8R,9S,10R,12R,13R,14R…

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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) 5.29 12.41 -59.3 2 9 -1 142 619.816 8 ↓

Analogs

31168358
31168358

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Popular Name: [(5R,7R,8R,9S,10R,13S,17R)-17-(3-furyl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro- [(5R,7R,8R,9S,10R,13S,17R)-17-(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) 4.23 12.51 -17.21 0 5 0 74 450.575 3 ↓

Analogs

31168358
31168358

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Popular Name: azadiradione azadiradione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 3400 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 3400 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) 4.23 12.51 -15.89 0 5 0 74 450.575 3 ↓

Analogs

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Popular Name: LUPEOL LUPEOL

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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) 8.29 11.94 -1.06 1 1 0 20 426.729 1 ↓

Analogs

4081461
4081461
4831196
4831196
4831197
4831197
4831198
4831198
4831199
4831199

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Popular Name: isopropenyl-hexamethyl-BLAHol isopropenyl-hexamethyl-BLAHol

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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) 8.34 2.31 -1.39 1 1 0 20 426.729 1 ↓

Analogs

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Popular Name: Oleanolic acid Oleanolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLB_RAT P06766 DNA Polymerase Beta, Rat 3700 0.23 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 8800 0.21 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3370 0.23 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 3400 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2250 0.24 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4800 0.23 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 6400 0.22 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 3700 0.23 ADME/T ≤ 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) 6.73 12.27 -52.74 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1 ↓

Analogs

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Popular Name: (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10, (4aS,6aS,6aS,6bR,8aR,10S,12aR,14…

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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) 6.73 12.26 -51.96 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.34 -5.98 2 3 0 58 456.711 1 ↓

Analogs

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Popular Name: 2 alpha,3 alpha,19 alpha-trihydroxyurs-12-en-28- oic acid; 2alpha,3alpha,19 alpha-Trihydroxyurs-12-en-28-oic acid; C30H48O5; LS-175426; euscaphic acid; jacarandic acid; tormentic acid 2 alpha,3 alpha,19 alpha-trihydr…

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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) 4.93 6.65 -46.63 3 5 -1 101 487.701 1 ↓
Lo Low (pH 4.5-6) 4.93 4.94 -7.87 4 5 0 98 488.709 1 ↓

Analogs

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Popular Name: Maslinic acid Maslinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5930 0.22 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8600 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 5930 0.22 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 8600 0.21 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) 5.81 9.73 -53.6 2 4 -1 81 471.702 1 ↓
Lo Low (pH 4.5-6) 5.81 7.75 -7.1 3 4 0 78 472.71 1 ↓

Analogs

4273445
4273445
4273446
4273446
14980264
14980264
14980267
14980267

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Popular Name: (4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7 (4aS,6aS,6aS,6bR,8aR,10R,11R,12a…

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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) 5.81 9.72 -57.89 2 4 -1 81 471.702 1 ↓
Lo Low (pH 4.5-6) 5.81 7.76 -8.84 3 4 0 78 472.71 1 ↓

Analogs

6582975
6582975
6582976
6582976
898768
898768
39091
39091

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Popular Name: butin butin

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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) 1.71 0.27 -10.79 3 5 0 87 272.256 1 ↓

Analogs

4098238
4098238
6582975
6582975
6582976
6582976

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Popular Name: BRD-A75085792-001-01-8 BRD-A75085792-001-01-8

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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) 1.71 0.26 -10.97 3 5 0 87 272.256 1 ↓

Analogs

5998737
5998737

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Popular Name: Skimmianine Skimmianine

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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) 2.69 2.82 -14.24 0 5 0 54 259.261 3 ↓
Mid Mid (pH 6-8) 2.69 3.88 -24.01 1 5 1 55 260.269 3 ↓

Analogs

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Popular Name: Canthin-6-one Canthin-6-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 10000 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 10000 0.41 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) 2.69 0.12 -13.78 0 3 0 34 220.231 0 ↓
Lo Low (pH 4.5-6) 2.69 0.2 -48.83 1 3 1 36 221.239 0 ↓

Analogs

43458244
43458244

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Popular Name: Sesamin Sesamin

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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 5.87 -10.17 0 6 0 55 354.358 2 ↓

Analogs

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Popular Name: Pellitorine Pellitorine

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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) 4.26 7.97 -6.54 1 2 0 29 223.36 8 ↓

Analogs

17130822
17130822
17130824
17130824
33965105
33965105
43509571
43509571

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Popular Name: Pseurotin Pseurotin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.36 -1.14 -19.44 4 9 0 142 431.441 7 ↓
Mid Mid (pH 6-8) 0.54 -3.91 -68.33 3 9 -1 149 430.433 7 ↓

Analogs

17130822
17130822
17130824
17130824
33965105
33965105
43509571
43509571

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Popular Name: BRD-A11674900-001-01-5 BRD-A11674900-001-01-5

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.36 -1.59 -16.07 4 9 0 142 431.441 7 ↓
Mid Mid (pH 6-8) 0.54 -4.41 -64.35 3 9 -1 149 430.433 7 ↓

Analogs

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Popular Name: BRD-K52936964-001-01-9 BRD-K52936964-001-01-9

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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) 2.87 -0.14 -19.98 4 7 0 124 318.281 4 ↓
Hi High (pH 8-9.5) 2.87 1.41 -128.61 2 7 -2 130 316.265 4 ↓
Hi High (pH 8-9.5) 2.87 0.63 -57.66 3 7 -1 127 317.273 4 ↓

Analogs

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Popular Name: BRD-K50598371-001-01-6 BRD-K50598371-001-01-6

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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) 3.41 2 -19.84 3 7 0 113 332.308 5 ↓
Hi High (pH 8-9.5) 3.41 2.77 -57.3 2 7 -1 116 331.3 5 ↓
Hi High (pH 8-9.5) 3.41 3.55 -128.94 1 7 -2 119 330.292 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) 3.48 4.06 -17.25 2 7 0 102 346.335 6 ↓

Analogs

43509582
43509582
43509585
43509585

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Popular Name: (2R,2'R,4'aS,6'R,8'aR)-2',4-dihydroxy-7-(2-hydroxyethyl)-1',1',4'a,6'-tetramethyl-spiro[3,8-dihydrof (2R,2'R,4'aS,6'R,8'aR)-2',4-dihy…

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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 2.8 -14.4 3 6 0 90 429.557 2 ↓

Analogs

43509582
43509582
43509585
43509585

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Popular Name: (2R,2'R,4'aS,6'R,8'aS)-2',4-dihydroxy-7-(2-hydroxyethyl)-1',1',4'a,6'-tetramethyl-spiro[3,8-dihydrof (2R,2'R,4'aS,6'R,8'aS)-2',4-dihy…

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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 2.59 -15.61 3 6 0 90 429.557 2 ↓

Analogs

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Popular Name: Epicatechin Epicatechin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 2000 0.38 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) 1.37 -4.31 -13.19 5 6 0 110 290.271 1 ↓

Analogs

38558357
38558357
43510021
43510021
4098206
4098206

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Popular Name: BRD-A23177494-001-01-7 BRD-A23177494-001-01-7

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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) 1.81 4.77 -16.32 2 8 0 119 392.404 8 ↓

Analogs

14828379
14828379
38558357
38558357
43510021
43510021

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Popular Name: BRD-A23177494-001-01-7 BRD-A23177494-001-01-7

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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) 1.81 4.03 -16.4 2 8 0 119 392.404 8 ↓

Analogs

4098556
4098556
4175638
4175638
4349341
4349341
4349347
4349347
4349354
4349354

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Popular Name: ISOQUERCITRIN ISOQUERCITRIN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.36 -9.94 -19.35 8 12 0 211 464.379 4 ↓

Analogs

35454662
35454662
35454665
35454665
35454669
35454669
35454673
35454673

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Popular Name: (2R,3S,4R,5S,6S)-2-[(E,1R)-3-[(1S,4R,6S)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]-1-methyl-prop-2-e (2R,3S,4R,5S,6S)-2-[(E,1R)-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) -0.06 -6.41 -8.79 6 8 0 140 390.473 5 ↓

Analogs

35454662
35454662
35454665
35454665
35454669
35454669
35454673
35454673

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Popular Name: (2R,3S,4R,5S,6S)-2-[(E,1S)-3-[(1S,4R,6S)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]-1-methyl-prop-2-e (2R,3S,4R,5S,6S)-2-[(E,1S)-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) -0.06 -6.38 -8.52 6 8 0 140 390.473 5 ↓

Analogs

35454662
35454662
35454665
35454665
35454669
35454669
35454673
35454673

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Popular Name: (2S,3S,4R,5S,6S)-2-[(E,1R)-3-[(1S,4R,6S)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]-1-methyl-prop-2-e (2S,3S,4R,5S,6S)-2-[(E,1R)-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) -0.06 -6.42 -9.38 6 8 0 140 390.473 5 ↓

Analogs

35454662
35454662
35454665
35454665
35454669
35454669
35454673
35454673

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Popular Name: (2S,3S,4R,5S,6S)-2-[(E,1S)-3-[(1S,4R,6S)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]-1-methyl-prop-2-e (2S,3S,4R,5S,6S)-2-[(E,1S)-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) -0.06 -6.49 -9.4 6 8 0 140 390.473 5 ↓

Analogs

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Popular Name: (4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (4S,5S)-4-hydroxy-3,3,5-trimethy…

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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) -0.24 -3.93 -10.33 5 8 0 137 388.457 5 ↓

Analogs

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Popular Name: (4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E,3S)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (4S,5S)-4-hydroxy-3,3,5-trimethy…

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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) -0.24 -4.01 -9.94 5 8 0 137 388.457 5 ↓

Analogs

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Popular Name: (4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (4S,5S)-4-hydroxy-3,3,5-trimethy…

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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) -0.24 -4.04 -11.16 5 8 0 137 388.457 5 ↓

Analogs

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Popular Name: (4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (4S,5S)-4-hydroxy-3,3,5-trimethy…

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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) -0.24 -4.11 -10.37 5 8 0 137 388.457 5 ↓

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