UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-(cyclohexylamino)-5-methyl-benzamide N-[[5-chloro-2-(tetrazol-1-yl)ph…

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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 10 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 9.6 0.37 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 9.6 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) 4.81 10.47 -17.99 2 7 0 85 424.936 6 ↓

Analogs

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Popular Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methyl-benzamide N-[[5-chloro-2-(tetrazol-1-yl)ph…

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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 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 0.93 0.37 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 0.93 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) 3.76 9.4 -29.26 1 9 0 110 503.028 7 ↓

Analogs

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Popular Name: 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-benzamide 3-[2-aminoethyl(cyclohexyl)amino…

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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 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 1.6 0.37 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 1.6 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) 3.19 10.03 -51.89 4 8 1 104 469.013 8 ↓

Analogs

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Popular Name: 3-[acetyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-benzamide 3-[acetyl(cyclohexyl)amino]-N-[[…

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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 4 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4.1 0.36 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 4.1 0.36 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) 3.75 12.2 -20.31 1 8 0 93 466.973 6 ↓

Parameters Provided:

ring.id = 466053
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 = 466053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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