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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Piperidine-1-carboxamidine hemisulfate Piperidine-1-carboxamidine hemis…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-3-E Prothrombin (cluster #3 Of 8), Eukaryotic Eukaryotes 150 1.06 Binding ≤ 10μM
    TRY1-2-E Trypsin I (cluster #2 Of 5), Eukaryotic Eukaryotes 360 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) 0.33 3.81 -27.95 4 3 1 55 128.199 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014544 DNC014544

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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 1400 0.46 Binding ≤ 10μM
    C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 1250 0.46 Binding ≤ 10μM
    KLK1-1-E Kallikrein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9890 0.39 Binding ≤ 10μM
    PLMN-1-E Plasminogen (cluster #1 Of 2), Eukaryotic Eukaryotes 6680 0.40 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 510 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) 4.24 1.15 -8.83 0 3 0 43 349.127 1 ↓

    Analogs

    4426033
    4426033

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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 1700 0.19 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 7200 0.17 Binding ≤ 10μM
    PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 390 0.21 Binding ≤ 10μM
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.21 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 490 0.21 Binding ≤ 10μM
    TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 37 0.24 Binding ≤ 10μM
    TRYG1-1-E Tryptase Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.17 Binding ≤ 10μM
    UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 410 0.21 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) 4.30 10.74 -41.24 5 10 1 148 614.833 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TAK-442 TAK-442

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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 4 0.37 Binding ≤ 10μM
    FA9-1-E Coagulation Factor IX (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1200 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) 2.11 5.22 -21.63 2 8 0 107 479.986 5 ↓
    Ref Reference (pH 7) 1.18 4.09 -51.74 3 8 1 112 480.994 5 ↓

    Analogs

    3917722
    3917722
    4096592
    4096592

    Draw Identity 99% 90% 80% 70%

    Popular Name: Argatroban Argatroban

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
    THRB-1-E Thrombin (cluster #1 Of 1), Eukaryotic Eukaryotes 38 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) -0.78 6.76 -106.51 7 11 0 182 508.645 10 ↓

    Analogs

    4096592
    4096592
    37263673
    37263673
    37263674
    37263674
    3807172
    3807172

    Draw Identity 99% 90% 80% 70%

    Popular Name: Argatroban Argatroban

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
    THRB-1-E Thrombin (cluster #1 Of 1), Eukaryotic Eukaryotes 38 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) -0.78 6.67 -107.97 7 11 0 182 508.645 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tanogitran (INN) Tanogitran (INN)

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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 26 0.30 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3 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) -0.50 7.05 -77.8 6 10 0 154 477.569 9 ↓
    Mid Mid (pH 6-8) -0.50 7.51 -87.34 7 10 1 155 478.577 9 ↓
    Lo Low (pH 4.5-6) -0.50 8.32 -110.06 8 10 2 160 479.585 9 ↓

    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: 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

    4245610
    4245610
    32218440
    32218440
    32218441
    32218441
    32218442
    32218442
    32218443
    32218443

    Draw Identity 99% 90% 80% 70%

    Popular Name: Captopril Captopril

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.76 Binding ≤ 10μM
    ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
    AMPB-1-E Aminopeptidase B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
    AMPE-1-E Aminopeptidase A (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
    AMPN-1-E Aminopeptidase N (cluster #1 Of 5), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
    LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
    DAPE-1-B Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial Bacteria 3300 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) -1.09 5.14 -56.41 0 4 -1 60 216.282 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DPC 423 DPC 423

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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 150 0.26 Binding ≤ 10μM
    FA9-1-E Coagulation Factor IX (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.21 Binding ≤ 10μM
    KLK1-2-E Kallikrein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
    PROC-1-E Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.22 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 150 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.45 -1.53 -64.17 4 7 1 108 533.527 7 ↓

    Analogs

    34025326
    34025326

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)indole-2-carboxamide 1-[[5-(5-chloro-2-thienyl)isoxaz…

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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 3 0.36 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 2760 0.24 Binding ≤ 10μM
    THRB-1-E Thrombin (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.27 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.58 13.43 -41.46 2 6 1 65 484.045 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-375378 L-375378

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 1800 0.27 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 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) 1.23 7.32 -45.79 5 8 1 116 407.498 8 ↓
    Mid Mid (pH 6-8) 1.23 6.88 -17.19 4 8 0 115 406.49 8 ↓
    Lo Low (pH 4.5-6) 1.23 7.69 -79.08 6 8 2 117 408.506 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: YM60828 YM60828

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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 2 0.32 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 159 0.25 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 63 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) 1.40 -6.86 -92.71 6 10 1 167 538.65 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzamidine hydrochloride Benzamidine hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FA10-2-E Coagulation Factor X (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.99 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 300 1.01 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 31 1.17 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) 0.32 2.36 -30.28 4 2 1 52 121.163 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apixaban Apixaban

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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-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 329 0.27 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) 1.78 -1.89 -17.12 2 9 0 111 459.506 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-1-(4-fluorobenzoyl)-1H-pyrazole 4-chloro-1-(4-fluorobenzoyl)-1H-…

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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 6 0.77 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.48 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 6900 0.48 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 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) 2.63 2.54 -5.1 0 3 0 35 224.622 1 ↓

    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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    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: DNC007640 DNC007640

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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 45 0.69 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.49 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1700 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) 3.04 1.5 -6 0 3 0 34 265.11 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007639 DNC007639

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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 104 0.65 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 5700 0.49 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2800 0.52 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 2600 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.14 1.67 -6.47 0 3 0 34 241.077 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007635 DNC007635

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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

    4891662
    4891662
    6535291
    6535291

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 924 0.32 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 224 0.36 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 15 0.42 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1970 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 36 0.40 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) 2.00 -4.42 -72.39 8 6 2 121 356.47 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-benzylsulfonylamino-2-oxo-1-pyridyl)-N-(4-guanidino-1-thiazol-2-ylcarbonyl-butyl)-acetamide 2-(3-benzylsulfonylamino-2-oxo-1…

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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 3 0.32 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 8 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) -0.59 -9.99 -74.27 7 12 1 190 546.655 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(4-chlorophenyl)sulfonyl-2-oxo-piperazin-1-yl]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl 2-[4-(4-chlorophenyl)sulfonyl-2-…

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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 2 0.34 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1000 0.23 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 3.88 -50.81 6 12 1 180 557.078 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nafamostat mesylate Nafamostat mesylate

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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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic (2S)-2-[[(2S)-1-[(2S)-2-amino-3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 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) -2.99 5.81 -73.34 8 10 0 179 418.498 11 ↓
    Mid Mid (pH 6-8) -3.12 6.18 -100.16 9 10 1 183 419.506 10 ↓
    Mid Mid (pH 6-8) -3.12 4.82 -79.35 8 10 0 182 418.498 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(6-chloro-2-naphthyl)-N-[4-[2-(dimethylaminomethyl)phenyl]-2-fluoro-phenyl]-5-methyl-pyrazole-3-ca 2-(6-chloro-2-naphthyl)-N-[4-[2-…

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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 2 0.33 Binding ≤ 10μM
    KLK1-1-E Kallikrein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9700 0.19 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 5500 0.20 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) 6.70 16.5 -37.08 2 5 1 51 514.024 6 ↓

    Analogs

    14113515
    14113515

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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 7 0.30 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.20 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 98 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) 1.42 5.3 -48.98 7 11 1 189 536.59 9 ↓

    Analogs

    3920966
    3920966

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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 7 0.30 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.20 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 98 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) 1.42 5.28 -51.08 7 11 1 189 536.59 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014569 DNC014569

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATG-2-E Cathepsin G (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.48 Binding ≤ 10μM
    CTRC-4-E Chymotrypsin C (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    ELNE-3-E Neutrophil Elastase (cluster #3 Of 3), Eukaryotic Eukaryotes 230 0.46 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 2300 0.39 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 200 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) 2.46 0.96 -5.24 0 4 0 44 266.3 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,4'-(Propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) bis(2-hydroxyethanesulfonate) 4,4'-(Propane-1,3-diylbis(oxy))b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 535 0.35 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 946 0.34 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.33 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 16 0.44 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1170 0.33 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 19 0.43 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6400 0.29 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) 2.19 -6.15 -84.43 8 6 2 121 472.181 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-keto-pyrazin-1-yl]-N-[(3-fluoro-2-pyridyl)m 2-[6-chloro-3-[[2,2-difluoro-2-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.37 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) 1.43 -1.96 -16.95 2 8 0 101 452.824 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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

    Draw Identity 99% 90% 80% 70%

    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

    Draw Identity 99% 90% 80% 70%

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: PPACK,DIHYDROCHLORIDE PPACK,DIHYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2 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) -1.01 6.4 -50.45 8 9 1 156 451.979 12 ↓
    Mid Mid (pH 6-8) -1.14 6.19 -54.4 8 9 1 159 451.979 11 ↓
    Mid Mid (pH 6-8) -1.14 6.75 -94.01 9 9 2 160 452.987 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[3-[(7-methoxy-2-naphthyl)sulfonylamino]-2-oxo-pyrrolidin-1-yl]methyl]benzamidine 3-[[3-[(7-methoxy-2-naphthyl)sul…

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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 47 0.32 Binding ≤ 10μM
    FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 47 0.32 Binding ≤ 10μM
    PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 4700 0.23 Binding ≤ 10μM
    PROC-1-E Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.26 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 1430 0.26 Binding ≤ 10μM
    TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 850 0.27 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 853 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) 1.45 4.78 -43.04 5 8 1 127 453.544 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sulfaguanidine Sulfaguanidine

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    And 44 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 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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chlorobenzoyl)pyrazole-3-carboxylic-acid-methyl-ester 2-(4-chlorobenzoyl)pyrazole-3-ca…

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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 15 0.61 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 51 0.57 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 120 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) 2.61 2.58 -9.44 0 5 0 61 264.668 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,4-dimethylphenyl)-[1-(4-fluorobenzoyl)pyrazol-3-yl]methanone (2,4-dimethylphenyl)-[1-(4-fluor…

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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 0.44 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 120 0.40 Binding ≤ 10μM
    UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 1100 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) 4.54 10.27 -6.67 0 4 0 52 322.339 3 ↓

    Analogs

    6145401
    6145401
    32373
    32373

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007641 DNC007641

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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 39 0.47 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 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) 2.99 0.73 -9.34 1 5 0 63 291.31 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-fluorophenyl)-(5-methyl-3-nitro-pyrazol-1-yl)methanone (2-fluorophenyl)-(5-methyl-3-nit…

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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 107 0.54 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.42 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2800 0.43 Binding ≤ 10μM
    UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 1500 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) 2.28 3.32 -8.08 0 6 0 80 249.201 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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 21 0.54 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 4800 0.37 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 5.24 -10.55 0 6 0 63 276.292 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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: 5-chloro-N-[(1R,2S)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclopentyl]thiophene- 5-chloro-N-[(1R,2S)-2-[[4-[1-(py…

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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 1 0.39 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3601 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) 4.38 12.72 -54.29 3 5 1 63 473.062 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dabigatran Dabigatran

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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 3760 0.22 Binding ≤ 10μM
    PLMN-1-E Plasminogen (cluster #1 Of 2), Eukaryotic Eukaryotes 1695 0.23 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.29 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.29 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 -4.39 -75.96 5 10 0 154 471.521 9 ↓

    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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    And 8 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 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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    And 13 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 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

    Draw Identity 99% 90% 80% 70%

    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 ↓

    Parameters Provided:

    annotation.name = THRB_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 'THRB\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=THRB_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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