UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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

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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

4891662
4891662
6535291
6535291

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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

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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

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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

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Popular Name: 1H-Indole-5-carboximidamide 1H-Indole-5-carboximidamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 7680 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) 0.52 2.43 -32.09 5 3 1 67 160.2 1 ↓

Parameters Provided:

target.name = THRB-5-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-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=THRB-5-E&target.type=B10&filter.purchasability=purchasable

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