UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-benzyl-N-(4-phenylthiazol-2-yl)-cyclopropanecarboxamide N-benzyl-N-(4-phenylthiazol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-2-E Carboxypeptidase B (cluster #2 Of 3), Eukaryotic Eukaryotes 4500 0.31 Binding ≤ 10μM
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.35 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) 4.36 1.22 -11.52 0 3 0 33 334.444 5 ↓

Analogs

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Popular Name: (3-chlorophenyl)-[4-[[5-(m-anisylthio)-1,3,4-oxadiazol-2-yl]methyl]thiazol-2-yl]amine (3-chlorophenyl)-[4-[[5-(m-anisy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-3-E Carboxypeptidase B (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.29 Binding ≤ 10μM
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 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) 5.69 6.57 -13.19 1 6 0 73 444.969 8 ↓

Analogs

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Popular Name: 2-(dimethylBLAHyl)sulfanyl-1-(4-fluorophenyl)-ethanone 2-(dimethylBLAHyl)sulfanyl-1-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.27 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) 4.55 10.13 -12.68 1 5 0 72 366.421 4 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone 1-(4-chlorophenyl)-2-[[5-(2-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
CBPB1-3-E Carboxypeptidase B (cluster #3 Of 3), Eukaryotic Eukaryotes 7500 0.31 Binding ≤ 10μM
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 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) 4.09 3.36 -11.34 1 5 0 76 346.795 5 ↓

Analogs

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Popular Name: 4-[5-[(2-chlorobenzyl)thio]-1,3,4-oxadiazol-2-yl]-N-(2-thenyl)benzenesulfonamide 4-[5-[(2-chlorobenzyl)thio]-1,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.27 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) 5.12 4.99 -13.91 1 6 0 85 478.02 8 ↓

Parameters Provided:

target.name = Q3T905-1-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 'Q3T905-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q3T905-1-E&target.type=B10&filter.purchasability=purchasable

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