UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-aminophenyl)sulfonylamino]guanidine 2-[(4-aminophenyl)sulfonylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 91 0.66 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1425 0.55 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1425 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) -1.08 -1.68 -13.7 7 7 0 134 229.265 4 ↓
Mid Mid (pH 6-8) -1.21 -1.73 -13.45 7 7 0 137 229.265 3 ↓
Mid Mid (pH 6-8) -1.08 -1.75 -14.11 7 7 0 134 229.265 4 ↓

Analogs

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Popular Name: 2-[(4-bromophenyl)sulfonylamino]guanidine 2-[(4-bromophenyl)sulfonylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 203 0.62 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1215 0.55 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1215 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) 0.65 1.07 -11.93 5 6 0 108 293.146 4 ↓
Hi High (pH 8-9.5) 0.65 1.28 -41.01 4 6 -1 110 292.138 4 ↓
Hi High (pH 8-9.5) 0.65 1.32 -38.67 4 6 -1 110 292.138 4 ↓

Analogs

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Popular Name: 2-(2-naphthylsulfonylamino)guanidine 2-(2-naphthylsulfonylamino)guani…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 129 0.54 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1285 0.46 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1285 0.46 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) 1.03 2.72 -13.47 5 6 0 108 264.31 4 ↓
Hi High (pH 8-9.5) 1.03 2.92 -48.41 4 6 -1 110 263.302 4 ↓
Hi High (pH 8-9.5) 1.03 2.96 -45.75 4 6 -1 110 263.302 4 ↓

Analogs

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Popular Name: Sulfaguanidine Sulfaguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 95 0.70 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 0.59 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1350 0.59 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) -0.97 -1.04 -14.13 6 6 0 125 214.25 2 ↓

Analogs

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Popular Name: SN-429 SN-429

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
FA9-1-E Coagulation Factor IX (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 300 0.27 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 16 0.32 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 16 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) 2.03 4.68 -44.4 7 9 1 159 475.554 6 ↓

Analogs

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Popular Name: N'-[4-(4-dimethylaminophenyl)azophenyl]sulfonyl-1-methoxy-formamidine N'-[4-(4-dimethylaminophenyl)azo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 169 0.38 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 0.33 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1350 0.33 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) 2.82 1.13 -13.32 2 8 0 110 361.427 6 ↓
Hi High (pH 8-9.5) 2.82 0.54 -48.67 1 8 -1 107 360.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[Amino(imino)methyl]-4-bromobenzenesulfonamide N-[Amino(imino)methyl]-4-bromobe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1230 0.59 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1230 0.59 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) 0.76 1.71 -11.18 4 5 0 99 278.131 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[Amino(imino)methyl]-4-methylbenzenesulfonamide N-[Amino(imino)methyl]-4-methylb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 290 0.65 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1810 0.57 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1810 0.57 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) 0.40 1.76 -13.17 4 5 0 99 213.262 2 ↓

Analogs

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Popular Name: 2-[(3-nitrophenyl)sulfonylamino]guanidine 2-[(3-nitrophenyl)sulfonylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1235 0.49 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1235 0.49 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) -0.22 1.16 -17.26 5 9 0 154 259.247 5 ↓
Hi High (pH 8-9.5) -0.22 1.37 -26.06 5 9 0 158 259.247 5 ↓
Mid Mid (pH 6-8) -0.35 1.27 -48.76 6 9 1 158 260.255 4 ↓

Analogs

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Popular Name: 2-[(5-dimethylamino-1-naphthyl)sulfonylamino]guanidine 2-[(5-dimethylamino-1-naphthyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 130 0.46 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 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) 1.06 3.88 -13.14 5 7 0 111 307.379 5 ↓
Hi High (pH 8-9.5) 1.06 4.21 -46.03 4 7 -1 113 306.371 5 ↓
Hi High (pH 8-9.5) 1.06 4.18 -48.61 4 7 -1 113 306.371 5 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)sulfonylguanidine 2-(4-chlorophenyl)sulfonylguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 225 0.66 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1170 0.59 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1170 0.59 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) 0.63 1.6 -11.28 4 5 0 99 233.68 2 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)sulfonylaminoguanidine 2-(4-methoxyphenyl)sulfonylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 227 0.58 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1275 0.52 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1275 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) -0.10 -0.32 -13.38 5 7 0 117 244.276 5 ↓
Hi High (pH 8-9.5) -0.10 -0.05 -44.91 4 7 -1 119 243.268 5 ↓
Hi High (pH 8-9.5) -0.10 -0.01 -42.45 4 7 -1 119 243.268 5 ↓

Analogs

26481598
26481598

Draw Identity 99% 90% 80% 70%

Popular Name: N-(amino-methoxy-methylene)naphthalene-2-sulfonamide N-(amino-methoxy-methylene)napht…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 147 0.53 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1445 0.45 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1445 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) 1.71 0.63 -11.08 2 5 0 82 264.306 3 ↓
Hi High (pH 8-9.5) 1.71 0.05 -47.62 1 5 -1 79 263.298 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)sulfonylguanidine 2-(4-methoxyphenyl)sulfonylguani…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 240 0.62 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1320 0.55 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1320 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) 0.01 0.38 -13.26 4 6 0 108 229.261 3 ↓

Analogs

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Popular Name: N'-(4-aminophenyl)sulfonyl-1-methoxy-formamidine N'-(4-aminophenyl)sulfonyl-1-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 106 0.65 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1580 0.54 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1580 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) -0.40 -3.77 -11.08 4 6 0 108 229.261 3 ↓
Hi High (pH 8-9.5) -0.40 -4.36 -47.78 3 6 -1 105 228.253 3 ↓

Analogs

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Popular Name: 2-(2-thienylsulfonyl)guanidine 2-(2-thienylsulfonyl)guanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 185 0.79 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1320 0.69 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1320 0.69 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) -0.10 -0.06 -47.12 3 5 -1 96 204.256 2 ↓

Analogs

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Popular Name: 2-guanidinosulfonylbenzoic 2-guanidinosulfonylbenzoic

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 240 0.58 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1445 0.51 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1445 0.51 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) -0.52 2.4 -59.56 4 7 -1 139 242.236 3 ↓

Analogs

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Popular Name: 2-(1-naphthylsulfonylamino)guanidine 2-(1-naphthylsulfonylamino)guani…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 125 0.54 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.46 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) 1.00 2.73 -14.1 5 6 0 108 264.31 4 ↓
Hi High (pH 8-9.5) 1.00 2.96 -51.69 4 6 -1 110 263.302 4 ↓
Hi High (pH 8-9.5) 1.00 2.66 -14.4 5 6 0 108 264.31 4 ↓

Analogs

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Popular Name: 2-[(2,4,6-trimethylphenyl)sulfonylamino]guanidine 2-[(2,4,6-trimethylphenyl)sulfon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 219 0.55 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 0.49 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) 1.04 2.78 -11.78 5 6 0 108 256.331 4 ↓
Hi High (pH 8-9.5) 1.04 3.01 -45.62 4 6 -1 110 255.323 4 ↓
Hi High (pH 8-9.5) 1.04 3.05 -43.08 4 6 -1 110 255.323 4 ↓

Analogs

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Popular Name: 2-(2,3,4,5,6-pentafluorophenyl)sulfonylguanidine 2-(2,3,4,5,6-pentafluorophenyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 146 0.53 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 0.46 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1350 0.46 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) 0.48 1.56 -9.42 4 5 0 99 289.185 2 ↓

Analogs

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Popular Name: 2-(3-nitrophenyl)sulfonylguanidine 2-(3-nitrophenyl)sulfonylguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 190 0.59 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.11 1.8 -15.42 4 8 0 144 244.232 3 ↓

Analogs

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Popular Name: 2-[(amino-methoxy-methylene)amino]sulfonylbenzoic 2-[(amino-methoxy-methylene)amin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 325 0.53 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1550 0.48 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1550 0.48 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) 0.05 -0.15 -55.79 2 7 -1 122 257.247 4 ↓
Hi High (pH 8-9.5) 0.05 -0.74 -123.86 1 7 -2 119 256.239 4 ↓

Analogs

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Popular Name: 2-nosylguanidine 2-nosylguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 180 0.59 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 975 0.53 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 975 0.53 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) -0.09 1.8 -12.44 4 8 0 144 244.232 3 ↓

Analogs

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Popular Name: N-[Amino(imino)methyl]-4-fluorobenzenesulfonamide N-[Amino(imino)methyl]-4-fluorob…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 240 0.66 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1090 0.60 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1090 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) 0.12 1.15 -11.43 4 5 0 99 217.225 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-guanidinosulfonylphenyl)acetamide N-(4-guanidinosulfonylphenyl)ace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 195 0.55 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1070 0.49 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1070 0.49 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) -0.83 -0.02 -18.83 5 7 0 128 256.287 3 ↓

Analogs

26481390
26481390
26481397
26481397
26481404
26481404

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Popular Name: 1-methoxy-N'-(2,4,6-trimethylphenyl)sulfonyl-formamidine 1-methoxy-N'-(2,4,6-trimethylphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 348 0.53 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1785 0.47 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1785 0.47 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) 1.73 0.71 -9.48 2 5 0 82 256.327 3 ↓
Hi High (pH 8-9.5) 1.73 0.13 -46 1 5 -1 79 255.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-dimethylaminophenyl)azophenyl]sulfonylamino]guanidine 2-[[4-(4-dimethylaminophenyl)azo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 139 0.38 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1355 0.33 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1355 0.33 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) 2.14 3.14 -16.09 5 9 0 136 361.431 7 ↓
Hi High (pH 8-9.5) 2.14 3.42 -49.75 4 9 -1 138 360.423 7 ↓
Hi High (pH 8-9.5) 2.14 3.46 -47.14 4 9 -1 138 360.423 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)sulfonylaminoguanidine 2-(4-chlorophenyl)sulfonylaminog…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 212 0.62 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.56 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 0.56 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) 0.52 0.97 -11.99 5 6 0 108 248.695 4 ↓
Hi High (pH 8-9.5) 0.52 1.18 -41.07 4 6 -1 110 247.687 4 ↓
Hi High (pH 8-9.5) 0.52 1.21 -38.72 4 6 -1 110 247.687 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,3,4,5,6-pentafluorophenyl)sulfonylaminoguanidine 2-(2,3,4,5,6-pentafluorophenyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 123 0.51 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 0.43 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1350 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) 0.37 0.9 -9.95 5 6 0 108 304.2 4 ↓
Mid Mid (pH 6-8) 0.37 1.15 -34.19 4 6 -1 110 303.192 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)sulfonylaminoguanidine 2-(4-fluorophenyl)sulfonylaminog…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 225 0.62 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1025 0.56 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1025 0.56 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) 0.01 0.51 -12.33 5 6 0 108 232.24 4 ↓
Mid Mid (pH 6-8) -0.12 0.75 -19.95 5 6 0 114 232.24 3 ↓
Mid Mid (pH 6-8) -0.12 0.62 -41.2 6 6 1 112 233.248 3 ↓

Analogs

12405017
12405017

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Popular Name: 1,5-Diphenylcarbazone 1,5-Diphenylcarbazone

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And 21 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 1700 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) 3.26 -2.8 -11.33 2 5 0 65 240.266 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [amino-[3-[4-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]isoxazol-3-yl]phenyl]methylene]ammonium [amino-[3-[4-[[4-(2-sulfamoylphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 2800 0.24 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.33 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.33 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) 1.72 3.62 -47.9 7 9 1 167 462.511 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-3,5-dimethyl-pyrazol-1-yl)-(4-chloro-3-nitro-phenyl)methanone (4-chloro-3,5-dimethyl-pyrazol-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 8800 0.35 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) 3.47 2.29 -7.63 0 6 0 80 314.128 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone (4-chloropyrazol-1-yl)-(3-nitrop…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.63 Binding ≤ 10μM
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.56 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) 2.40 2.32 -9.96 0 6 0 80 251.629 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007635 DNC007635

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-3-E Neutrophil Elastase (cluster #3 Of 3), Eukaryotic Eukaryotes 28 0.62 Binding ≤ 10μM
KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.43 Binding ≤ 10μM
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 4300 0.44 Binding ≤ 10μM
UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 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) 2.39 2.9 -6.86 0 6 0 80 231.211 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nafamostat mesylate Nafamostat mesylate

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And 19 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1R-1-E Complement C1r (cluster #1 Of 1), Eukaryotic Eukaryotes 1040 0.32 Binding ≤ 10μM
C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.37 Binding ≤ 10μM
KLK1-1-E Kallikrein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
PLMN-1-E Plasminogen (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 20 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) 2.29 7.87 -80.13 9 7 2 142 349.394 6 ↓

Parameters Provided:

target.name = THRB-8-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'THRB-8-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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