UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4426033
4426033

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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

16693752
16693752
6573984
6573984

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridylidene)methyl]-2-furyl]benzenesulfonamide 4-[5-[(Z)-(5-cyano-4-methyl-2,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KLKB1-2-E Plasma Kallikrein (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.27 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 8300 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) 1.50 3.02 -28.99 3 8 0 147 383.385 3 ↓
Hi High (pH 8-9.5) 1.96 0.31 -70.87 2 8 -1 150 382.377 3 ↓

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: 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

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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

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%

Popular Name: DNC008921 DNC008921

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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 1900 0.26 Binding ≤ 10μM
FA12-1-E Coagulation Factor XII (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.30 Binding ≤ 10μM
KLKB1-3-E Plasma Kallikrein (cluster #3 Of 3), Eukaryotic Eukaryotes 31 0.34 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.34 5.3 -88.32 9 9 2 156 452.987 13 ↓
Hi High (pH 8-9.5) -0.34 3.86 -48.36 8 9 1 151 451.979 13 ↓
Hi High (pH 8-9.5) -0.29 3.81 -67.75 8 9 1 164 451.979 12 ↓

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 ↓

Parameters Provided:

annotation.name = KLKB1_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 'KLKB1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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