UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.68 -18.42 1 8 0 96 463.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.08 -17.85 1 8 0 96 463.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[3-[[(1R)-1-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-piperazin-1-yl-ethyl]sulfamoyl]phenyl] 3-amino-N-[3-[[(1R)-1-[(3-carbam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2100 0.23 Binding ≤ 10μM
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 2560 0.22 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 880 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 37 0.30 Binding ≤ 1μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 880 0.24 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 2100 0.23 Binding ≤ 10μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 37 0.30 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 2560 0.22 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 880 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) -1.96 -0.06 -187.88 11 11 3 191 504.637 10 ↓
Mid Mid (pH 6-8) -1.96 -1.36 -131.41 10 11 2 187 503.629 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2R)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]pip 4-[4-[(2R)-2-[[3-(3-aminopropano…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 3600 0.18 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 53 0.24 Binding ≤ 1μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 53 0.24 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 3600 0.18 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 0.13 -133.85 10 14 2 224 616.745 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.25 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 5100 0.19 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 9200 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 65 0.25 Binding ≤ 1μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 65 0.25 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 5100 0.19 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 9200 0.18 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) -0.92 1.81 -130.12 9 13 2 204 575.692 12 ↓

Parameters Provided:

ring.id = 103919
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 103919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103919&filter.purchasability=annotated

Embed Link to Results