UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine 9-Butyl-8-(3,4,5-Trimethoxybenzy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 3200 0.28 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.28 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) 3.44 8.44 -16.21 2 8 0 97 371.441 8 ↓
Lo Low (pH 4.5-6) 3.44 8.69 -42.03 3 8 1 99 372.449 8 ↓
Lo Low (pH 4.5-6) 3.44 4.29 -37.66 3 8 1 99 372.449 8 ↓

Analogs

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Popular Name: 2-Amino-4-chloro-6-(2-methoxyphenyl)pyrimidine 2-Amino-4-chloro-6-(2-methoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 1200 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) 2.52 5.75 -7.91 2 4 0 61 235.674 2 ↓

Analogs

38784390
38784390

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Popular Name: 2-Amino-6-(2-methoxyphenyl)-4-methylpyrimidine 2-Amino-6-(2-methoxyphenyl)-4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 8300 0.44 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) 1.94 5.94 -9.73 2 4 0 61 215.256 2 ↓

Analogs

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Popular Name: 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid 4-(1,3-Benzodioxol-5-Yl)-5-(5-Et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 680 0.32 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.32 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) 3.96 3.23 -48.36 3 8 -1 128 367.337 4 ↓
Hi High (pH 8-9.5) 3.54 6.13 -111.98 2 8 -2 130 366.329 3 ↓

Analogs

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Popular Name: 4-methyl-6-[(4-methylphenyl)sulfonyl]-2-pyrimidinamine 4-methyl-6-[(4-methylphenyl)sulf…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 9600 0.39 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) 1.83 3.79 -12.25 2 5 0 86 263.322 2 ↓

Analogs

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Popular Name: 4-methylsulfanyl-6-(o-tolyl)-1,3,5-triazin-2-amine 4-methylsulfanyl-6-(o-tolyl)-1,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 4), Eukaryotic Eukaryotes 570 0.55 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) 3.10 7.31 -8.18 2 4 0 65 232.312 2 ↓

Analogs

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Popular Name: 4-(2-chlorophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine 4-(2-chlorophenyl)-6-methylsulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 4), Eukaryotic Eukaryotes 750 0.54 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) 3.33 7.96 -8.34 2 4 0 65 252.73 2 ↓

Analogs

5944142
5944142
38283348
38283348
42188410
42188410

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Popular Name: 4-phenylpyrimidin-2-amine 4-phenylpyrimidin-2-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 290 0.70 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) 1.49 5.55 -7.24 2 3 0 52 171.203 1 ↓

Analogs

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Popular Name: 5,6-dihydrofuro[2,3-h]quinazolin-2-amine 5,6-dihydrofuro[2,3-h]quinazolin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 330 0.65 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) 0.87 4.68 -10.2 2 4 0 65 187.202 0 ↓

Analogs

34333204
34333204
34333219
34333219

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Popular Name: ethyl 2-amino-4-propylpyrimidine-5-carboxylate ethyl 2-amino-4-propylpyrimidine…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 340 0.60 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) 1.30 5.37 -5.34 2 5 0 78 209.249 5 ↓

Analogs

42784458
42784458

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Popular Name: 4-(1,3-Thiazol-2-yl)pyrimidin-2-amine 4-(1,3-Thiazol-2-yl)pyrimidin-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 570 0.73 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) 0.54 -3.36 -10.13 2 4 0 64 178.22 1 ↓

Analogs

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Popular Name: 4-(ethylthio)-6-methyl-1,3,5-triazin-2-amine 4-(ethylthio)-6-methyl-1,3,5-tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 4), Eukaryotic Eukaryotes 42 0.94 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) 1.05 4.66 -6.5 2 4 0 65 170.241 2 ↓

Analogs

5156892
5156892
8996675
8996675

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Popular Name: 4-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 4-[4-(2,5-dioxabicyclo[4.4.0]dec…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 4730 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) 2.67 2.23 -11.57 3 6 0 88 324.336 2 ↓
Hi High (pH 8-9.5) 2.67 3.06 -47.65 2 6 -1 90 323.328 2 ↓
Mid Mid (pH 6-8) 2.67 2.93 -55.09 2 6 -1 90 323.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 4-[4-(4-methoxyphenyl)-5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 4400 0.34 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) 3.22 2.37 -10.53 3 5 0 78 296.326 3 ↓
Hi High (pH 8-9.5) 3.22 3.2 -43.93 2 5 -1 81 295.318 3 ↓
Mid Mid (pH 6-8) 3.27 5.3 -57.52 3 5 0 78 296.326 2 ↓

Analogs

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Popular Name: 4-ethyl-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide 4-ethyl-N-[4-hydroxy-3-(2-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 6600 0.24 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 6600 0.24 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) 6.01 5.92 -12.3 3 5 0 87 419.502 5 ↓
Hi High (pH 8-9.5) 6.01 6.08 -53.11 2 5 -1 89 418.494 5 ↓

Analogs

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Popular Name: PU-H71 PU-H71

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.36 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.37 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.26 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 70 0.36 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 1000 0.30 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 50 0.37 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) 4.38 8.76 -47 4 8 1 105 513.385 7 ↓
Hi High (pH 8-9.5) 4.30 8.94 -2.19 0 0 0 0 194.343 2 ↓
Lo Low (pH 4.5-6) 4.38 9.02 -99.68 5 8 2 106 514.393 7 ↓

Analogs

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Popular Name: 4-bromo-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)-phenyl]-benzenesulfonamide 4-bromo-N-[4-hydroxy-3-(2-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 6100 0.25 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 6100 0.25 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) 5.91 5.23 -10.94 3 5 0 87 470.344 4 ↓
Hi High (pH 8-9.5) 5.91 5.28 -47.46 2 5 -1 89 469.336 4 ↓

Analogs

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Popular Name: N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]thiophene-2-sulfonamide N-[4-hydroxy-3-(2-hydroxy-1-naph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 600 0.32 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.32 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 3.63 -53.27 2 5 -1 89 396.469 4 ↓
Lo Low (pH 4.5-6) 5.05 3.59 -12.38 3 5 0 87 397.477 4 ↓

Analogs

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Popular Name: 4-chloro-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide 4-chloro-N-[4-hydroxy-3-(2-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 2200 0.27 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.27 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) 5.78 5.13 -10.95 3 5 0 87 425.893 4 ↓
Hi High (pH 8-9.5) 5.78 5.17 -47.52 2 5 -1 89 424.885 4 ↓

Analogs

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Popular Name: 4-fluoro-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide 4-fluoro-N-[4-hydroxy-3-(2-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 8800 0.24 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8800 0.24 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) 5.26 4.68 -11.29 3 5 0 87 409.438 4 ↓
Hi High (pH 8-9.5) 5.26 4.72 -47.03 2 5 -1 89 408.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NVP-AUY922 NVP-AUY922

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENPL-1-E Heat Shock Protein 90 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.29 Binding ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
TRAP1-1-E Heat Shock Protein 75 KDa, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 535 0.26 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) 4.19 3.42 -10.61 3 8 0 108 465.55 7 ↓
Lo Low (pH 4.5-6) 3.73 8.59 -100.96 3 8 0 112 465.55 6 ↓
Lo Low (pH 4.5-6) 3.52 8.57 -101.19 3 8 0 112 465.55 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: geldanamycin geldanamycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 775 0.21 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.22 Binding ≤ 10μM
HSP90-1-E Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.26 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 4800 0.19 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 1), Other Other 4800 0.19 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 200 0.23 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 25 0.27 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 22 0.27 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 9600 0.18 Functional ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 36 0.26 Functional ≤ 10μM
Z80359-1-O P19 (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 70 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 30 0.26 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 3 0.30 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 450 0.22 Functional ≤ 10μM
Z81331-5-O SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other Other 6 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 3.25 -48.59 3 11 -1 170 559.636 5 ↓
Ref Reference (pH 7) 1.28 0.74 -46.33 3 11 -1 171 559.636 5 ↓
Lo Low (pH 4.5-6) -0.88 4.88 -17.23 3 11 0 164 560.644 5 ↓

Analogs

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Popular Name: 8-((6-Bromobenzo[d][1,3]dioxol-5-yl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine 8-((6-Bromobenzo[d][1,3]dioxol-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 77 0.38 Binding ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.35 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 365 0.35 Functional ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 560 0.34 Functional ≤ 10μM
Z80434-1-O RPTEC (Renal Proximal Tubule Epithelial Cells) (cluster #1 Of 1), Other Other 4100 0.29 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 300 0.35 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) 4.08 -2.86 -11.5 2 7 0 88 432.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: VER-49009 VER-49009

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 880 0.31 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.39 Binding ≤ 10μM
HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 140 0.36 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) 3.68 1.48 -12.6 4 7 0 107 387.823 5 ↓
Ref Reference (pH 7) 3.68 1.35 -12.68 4 7 0 107 387.823 5 ↓
Hi High (pH 8-9.5) 3.68 2.25 -43.73 3 7 -1 110 386.815 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one 1-(2-Hydroxy-5-(trifluoromethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 3320 0.31 Binding ≤ 10μM
KCMA1-1-E Calcium-activated Potassium Channel Subunit Alpha-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5129 0.30 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 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) 4.31 6.12 -11.71 2 4 0 58 362.229 3 ↓
Mid Mid (pH 6-8) 4.31 6.89 -42.7 1 4 -1 61 361.221 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CCT018159 CCT018159

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 280 0.35 Binding ≤ 10μM
HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 5700 0.28 Binding ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 8900 0.27 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 1), Other Other 8900 0.27 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) 3.98 3.92 -9.19 3 6 0 88 352.39 3 ↓
Ref Reference (pH 7) 3.98 3.77 -10.75 3 6 0 88 352.39 3 ↓
Lo Low (pH 4.5-6) 3.57 6.8 -93.02 3 6 0 87 352.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAY10607 CAY10607

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 290 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 50 0.38 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 330 0.34 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) 3.21 0.52 -19.74 3 7 0 91 389.839 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dihydro-1H-benzo[g]indazol-7-ol 4,5-dihydro-1H-benzo[g]indazol-7-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 750 0.61 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) 1.59 2.64 -7.13 2 3 0 49 186.214 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide N-[4-hydroxy-3-(2-hydroxy-1-naph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 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) 5.10 4.51 -12.75 3 5 0 87 391.448 4 ↓
Hi High (pH 8-9.5) 5.10 4.63 -53.64 2 5 -1 89 390.44 4 ↓

Analogs

33838895
33838895

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-dihydroxy-methyl-BLAHdione chloro-dihydroxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.35 Binding ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 200 0.38 Binding ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 19 0.43 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7200 0.29 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 89 0.39 Functional ≤ 10μM
Z80339-1-O NRK (cluster #1 Of 1), Other Other 290 0.37 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 38 0.42 Functional ≤ 10μM
Z80622-1-O 3Y1 Cell Line (cluster #1 Of 1), Other Other 700 0.34 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) 2.70 3.67 -13.53 2 6 0 96 364.781 0 ↓
Hi High (pH 8-9.5) 2.70 5.33 -120.39 0 6 -2 102 362.765 0 ↓
Mid Mid (pH 6-8) 2.70 4.33 -46.69 1 6 -1 99 363.773 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 6-chloro-9-((4-methoxy-3,5-dimet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 130 0.44 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 100 0.45 Functional ≤ 10μM
Z80434-1-O RPTEC (Renal Proximal Tubule Epithelial Cells) (cluster #1 Of 2), Other Other 600 0.40 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) 2.12 7.19 -13.47 2 7 0 92 318.768 3 ↓
Mid Mid (pH 6-8) 2.12 7.45 -39.43 3 7 1 93 319.776 3 ↓

Analogs

39386050
39386050

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Indazole 1H-Indazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-4-E Heat Shock Protein HSP 90-alpha (cluster #4 Of 4), Eukaryotic Eukaryotes 5300 0.82 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) 1.63 3.19 -5.36 1 2 0 29 118.139 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-triazin-2-amine 1,3,5-triazin-2-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 1.00 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) -0.89 3.38 -5.51 2 4 0 65 96.093 0 ↓

Analogs

5190651
5190651
5190778
5190778

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(2,3-dihydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6R)-6-(2,3-dihydroxyphenyl)-9,9…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.30 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.30 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) 3.58 4.9 -10.83 4 5 0 82 350.418 1 ↓

Analogs

5190651
5190651
5190778
5190778

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(2,3-dihydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6S)-6-(2,3-dihydroxyphenyl)-9,9…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.30 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.30 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) 3.58 4.15 -11.9 4 5 0 82 350.418 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenoxy)-4,8-dihydroxy-chromen-7-one 3-(4-fluorophenoxy)-4,8-dihydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.37 Functional ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.37 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) 2.90 4.53 -17.37 2 5 0 80 288.23 2 ↓
Hi High (pH 8-9.5) 2.90 5.01 -38.27 1 5 -1 83 287.222 2 ↓
Hi High (pH 8-9.5) 2.90 5.09 -39.75 1 5 -1 83 287.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[(4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.39 Functional ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 1.17 -17.07 3 6 0 103 292.316 4 ↓
Hi High (pH 8-9.5) 2.01 0.12 -94.02 1 6 -2 109 290.3 4 ↓
Hi High (pH 8-9.5) 1.55 2.1 -46.41 2 6 -1 106 291.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-hydroxy-phenyl)benzenesulfonamide N-(4-chloro-2-hydroxy-phenyl)ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.44 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.44 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) 3.09 2.1 -8.9 2 4 0 66 283.736 3 ↓
Mid Mid (pH 6-8) 3.09 2.86 -40.38 1 4 -1 69 282.728 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-2-[3-(2-thienyl)-1H-pyrazol-4-yl]-phenol 4-methoxy-2-[3-(2-thienyl)-1H-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.41 Functional ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.41 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) 3.26 3.8 -10.73 2 4 0 58 272.329 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)pyrazolidine-3,5-dione 1-(3-chlorophenyl)pyrazolidine-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.54 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.54 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 3.33 -9.02 1 4 0 49 210.62 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4'-Methyl-N*2*-pyridin-2-yl-[4,5']bithiazolyl-2,2'-diamine 4'-Methyl-N*2*-pyridin-2-yl-[4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.38 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.38 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) 2.64 6.41 -11.23 3 5 0 77 289.389 3 ↓
Lo Low (pH 4.5-6) 2.64 5.83 -39.89 4 5 1 78 290.397 3 ↓
Lo Low (pH 4.5-6) 2.64 6.81 -30.71 4 5 1 78 290.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-(4-morpholinophenyl)amino-pyrrolidine-2,5-dione 1-benzyl-3-(4-morpholinophenyl)a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 1900 0.30 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 1900 0.30 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) 2.60 7.51 -11.15 1 6 0 62 365.433 5 ↓
Lo Low (pH 4.5-6) 2.60 8.14 -38.85 2 6 1 63 366.441 5 ↓
Lo Low (pH 4.5-6) 2.60 8.15 -38.89 2 6 1 63 366.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-hydroxy-3-methyl-phenyl)-3-methoxy-benzamide N-(4-hydroxy-3-methyl-phenyl)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-3-E Heat Shock Protein HSP 90-alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.41 Functional ≤ 10μM
HS90B-3-E Heat Shock Protein HSP 90-beta (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.41 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) 3.23 -1.13 -13.3 2 4 0 58 257.289 3 ↓

Parameters Provided:

annotation.name = HS90A_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'HS90A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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