UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-amino-2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-(benzylsulfonylamino)-6-methy N-[(6R)-3-amino-2-imino-4,5,6,7-…

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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 42 0.30 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 2710 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 42 0.30 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 42 0.30 Binding ≤ 10μM
TRY2_BOVIN Q29463 Trypsin II, Bovin 2710 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) -2.80 5.19 -48.96 6 10 1 153 503.63 7 ↓
Hi High (pH 8-9.5) -2.80 5.45 -78.02 5 10 0 155 502.622 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-amino-2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-(benzylsulfonylamino)-6-methy N-[(6S)-3-amino-2-imino-4,5,6,7-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 42 0.30 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 2710 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 42 0.30 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 42 0.30 Binding ≤ 10μM
TRY2_BOVIN Q29463 Trypsin II, Bovin 2710 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) -2.80 5.19 -50.1 6 10 1 153 503.63 7 ↓
Hi High (pH 8-9.5) -2.80 5.45 -78.96 5 10 0 155 502.622 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-amino-2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-[(4-fluorophenyl)methylsulfon N-[(6R)-3-amino-2-imino-4,5,6,7-…

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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 22 0.31 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 8060 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 22 0.31 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 22 0.31 Binding ≤ 10μM
TRY2_BOVIN Q29463 Trypsin II, Bovin 8060 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) -2.63 5.26 -49.79 6 10 1 153 521.62 7 ↓
Hi High (pH 8-9.5) -2.63 5.52 -74.35 5 10 0 155 520.612 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-amino-2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-[(4-fluorophenyl)methylsulfon N-[(6S)-3-amino-2-imino-4,5,6,7-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 8060 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 22 0.31 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 22 0.31 Binding ≤ 10μM
TRY2_BOVIN Q29463 Trypsin II, Bovin 8060 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) -2.63 5.26 -50.84 6 10 1 153 521.62 7 ↓
Hi High (pH 8-9.5) -2.63 5.52 -75.24 5 10 0 155 520.612 7 ↓

Parameters Provided:

ring.id = 51986
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 = 51986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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