UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-benzoylphenoxy)benzene-1,2-dicarboxylic 4-(4-benzoylphenoxy)benzene-1,2-…

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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) 4.22 12.12 -133.04 0 6 -2 107 360.321 6 ↓
Lo Low (pH 4.5-6) 4.22 10.11 -64.79 1 6 -1 104 361.329 6 ↓

Analogs

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Popular Name: 4-[4-(4-fluorobenzoyl)phenoxy]-N-methyl-3-nitro-benzamide 4-[4-(4-fluorobenzoyl)phenoxy]-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 10.39 -20.11 1 7 0 101 394.358 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) 5.41 13.46 -18.17 0 8 0 108 433.416 9 ↓

Analogs

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Popular Name: 2-[4-(4-acetyl-2-methoxy-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-acetyl-2-methoxy-phenoxy…

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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) 4.24 11.79 -59.81 0 9 -1 139 434.38 8 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-4-methyl-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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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 12.17 -118.28 0 9 -2 152 419.345 7 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-5-methyl-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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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 12.17 -118.68 0 9 -2 152 419.345 7 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-5-chloro-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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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) 5.16 12.01 -112.37 0 9 -2 152 439.763 7 ↓

Analogs

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Popular Name: 2-[4-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-methoxy-phenoxy]-3-nitro-benzoyl]benzoic 2-[4-[4-[(E)-3-hydroxy-3-oxo-pro…

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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) 4.32 12.01 -117.43 0 10 -2 162 461.382 9 ↓

Analogs

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Popular Name: 2-[4-(4-carboxyphenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-carboxyphenoxy)-3-nitro-…

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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) 4.47 11.21 -103.54 0 9 -2 152 405.318 7 ↓

Analogs

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Popular Name: 2-[4-(3-carboxyphenoxy)-3-nitro-benzoyl]benzoic 2-[4-(3-carboxyphenoxy)-3-nitro-…

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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) 4.45 11.07 -105.46 0 9 -2 152 405.318 7 ↓

Analogs

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Popular Name: 2-[4-(2-carboxyphenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2-carboxyphenoxy)-3-nitro-…

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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) 4.50 11.51 -118.5 0 9 -2 152 405.318 7 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-4-chloro-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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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) 5.16 12.02 -111.72 0 9 -2 152 439.763 7 ↓

Analogs

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Popular Name: 4-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-3-chloro-benzoic 4-[4-(2-carboxybenzoyl)-2-nitro-…

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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) 5.08 11.71 -100.49 0 9 -2 152 439.763 7 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-4-methoxy-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.54 10.81 -117.45 0 10 -2 162 435.344 8 ↓

Analogs

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Popular Name: 2-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-5-methoxy-benzoic 2-[4-(2-carboxybenzoyl)-2-nitro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.54 10.79 -117.71 0 10 -2 162 435.344 8 ↓

Analogs

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Popular Name: 3-bromo-4-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]benzoic 3-bromo-4-[4-(2-carboxybenzoyl)-…

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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) 5.21 11.82 -100.45 0 9 -2 152 484.214 7 ↓

Analogs

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Popular Name: 3-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-4-nitro-benzoic 3-[4-(2-carboxybenzoyl)-2-nitro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.36 12.13 -107.33 0 12 -2 198 450.315 8 ↓

Analogs

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Popular Name: 2-[4-[2-(carboxymethyloxy)phenoxy]-3-nitro-benzoyl]benzoic 2-[4-[2-(carboxymethyloxy)phenox…

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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) 3.62 11.69 -113.2 0 10 -2 162 435.344 9 ↓

Analogs

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Popular Name: 2-[4-(4-acetylphenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-acetylphenoxy)-3-nitro-b…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 12.04 -57.67 0 8 -1 129 404.354 7 ↓

Analogs

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Popular Name: 2-[4-(2-chlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2-chlorophenoxy)-3-nitro-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) 5.19 12.09 -57.18 0 7 -1 112 396.762 6 ↓

Analogs

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Popular Name: 2-[3-nitro-4-(4-nitrophenoxy)benzoyl]benzoic 2-[3-nitro-4-(4-nitrophenoxy)ben…

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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) 4.52 12.11 -53.36 0 10 -1 158 407.314 7 ↓

Analogs

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Popular Name: 2-[4-(3-chlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(3-chlorophenoxy)-3-nitro-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) 5.21 11.96 -50.25 0 7 -1 112 396.762 6 ↓

Analogs

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Popular Name: 2-[3-nitro-4-(2-nitrophenoxy)benzoyl]benzoic 2-[3-nitro-4-(2-nitrophenoxy)ben…

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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) 4.47 12.46 -54.03 0 10 -1 158 407.314 7 ↓

Analogs

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Popular Name: 2-[4-(2,4-dichlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2,4-dichlorophenoxy)-3-nit…

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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 12.59 -53.8 0 7 -1 112 431.207 6 ↓

Analogs

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Popular Name: 2-[3-nitro-4-(3-nitrophenoxy)benzoyl]benzoic 2-[3-nitro-4-(3-nitrophenoxy)ben…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 12.24 -56.69 0 10 -1 158 407.314 7 ↓

Analogs

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Popular Name: 2-[4-(3-chloro-4-fluoro-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(3-chloro-4-fluoro-phenoxy)…

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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) 5.33 12 -49.06 0 7 -1 112 414.752 6 ↓

Analogs

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Popular Name: 2-[4-(3,4-dichlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(3,4-dichlorophenoxy)-3-nit…

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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 12.43 -48.94 0 7 -1 112 431.207 6 ↓

Analogs

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Popular Name: 2-[4-(2,3-dichlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2,3-dichlorophenoxy)-3-nit…

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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) 5.82 12.55 -55.76 0 7 -1 112 431.207 6 ↓

Analogs

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Popular Name: 2-[3-nitro-4-(4-propanoylphenoxy)benzoyl]benzoic 2-[3-nitro-4-(4-propanoylphenoxy…

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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) 4.96 12.83 -57.05 0 8 -1 129 418.381 8 ↓

Analogs

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Popular Name: 2-[4-(4-chloro-3-methyl-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-chloro-3-methyl-phenoxy)…

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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) 5.61 12.67 -54.29 0 7 -1 112 410.789 6 ↓

Analogs

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Popular Name: 2-[4-(4-bromo-2-chloro-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-bromo-2-chloro-phenoxy)-…

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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) 5.97 12.7 -53.62 0 7 -1 112 475.658 6 ↓

Analogs

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Popular Name: 2-[3-nitro-4-(2,4,5-trichlorophenoxy)benzoyl]benzoic 2-[3-nitro-4-(2,4,5-trichlorophe…

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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) 6.45 12.98 -50.88 0 7 -1 112 465.652 6 ↓

Analogs

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Popular Name: 2-[4-(2,5-dichlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2,5-dichlorophenoxy)-3-nit…

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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 12.6 -55.73 0 7 -1 112 431.207 6 ↓

Analogs

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Popular Name: 2-[4-(2-bromo-4-chloro-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(2-bromo-4-chloro-phenoxy)-…

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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) 5.97 12.69 -53.59 0 7 -1 112 475.658 6 ↓

Analogs

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Popular Name: 2-[4-(4-methoxy-2-nitro-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-methoxy-2-nitro-phenoxy)…

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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) 4.50 11.74 -51.45 0 11 -1 167 437.34 8 ↓

Analogs

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Popular Name: 2-[4-(4-bromo-2-fluoro-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-bromo-2-fluoro-phenoxy)-…

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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) 5.46 12.29 -54.28 0 7 -1 112 459.203 6 ↓

Analogs

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Popular Name: 2-[4-(4-cyano-2-ethoxy-phenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-cyano-2-ethoxy-phenoxy)-…

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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) 4.48 12.64 -58.09 0 9 -1 145 431.38 8 ↓

Analogs

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Popular Name: 2-[4-(4-chlorophenoxy)-3-nitro-benzoyl]benzoic 2-[4-(4-chlorophenoxy)-3-nitro-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) 5.24 11.97 -51.85 0 7 -1 112 396.762 6 ↓

Analogs

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Popular Name: 3-[4-(2-carboxybenzoyl)-2-nitro-phenoxy]-4-methyl-benzoic 3-[4-(2-carboxybenzoyl)-2-nitro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 11.78 -117.18 0 9 -2 152 419.345 7 ↓

Analogs

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Popular Name: DNC006088 DNC006088

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 53 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 53 0.42 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 53 0.42 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) 5.06 10.29 -48.85 0 4 -1 66 317.32 5 ↓

Analogs

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Popular Name: DNC006091 DNC006091

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 23 0.43 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 23 0.43 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) 4.57 11.09 -47.22 0 4 -1 66 331.347 6 ↓

Analogs

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Popular Name: DNC006090 DNC006090

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 2800 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 11.9 -48.11 0 4 -1 66 345.374 7 ↓

Analogs

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Popular Name: DNC006089 DNC006089

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 470 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 470 0.34 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 470 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) 5.12 11.46 -51.44 0 4 -1 66 343.358 6 ↓

Analogs

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Popular Name: 4-[4-(4-phenoxybenzoyl)phenyl]butanoic 4-[4-(4-phenoxybenzoyl)phenyl]bu…

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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) 5.36 12.68 -49.59 0 4 -1 66 359.401 8 ↓

Analogs

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Popular Name: DNC006093 DNC006093

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 5 0.45 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 5 0.45 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) 5.38 11.72 -46.27 0 4 -1 66 410.243 6 ↓

Analogs

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Popular Name: DNC006092 DNC006092

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 45 0.40 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 45 0.40 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) 4.66 11.27 -47.93 0 4 -1 66 349.337 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006082 DNC006082

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1450 0.31 Binding ≤ 10μM
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 27 0.41 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 1450 0.31 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 27 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) 4.95 11.82 -49.74 0 4 -1 66 345.374 6 ↓

Parameters Provided:

ring.id = 1324
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 = 1324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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