UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

1223733
1223733

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Popular Name: 2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]acetic-acid-isopropyl-ester 2-[[4-benzyl-5-(2-methoxyphenyl)…

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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 7400 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) 4.70 3.22 -14.66 0 6 0 66 397.5 9 ↓

Analogs

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Popular Name: 4-[4-(2-furylmethyl)-5-[2-oxo-2-(2-thienyl)ethyl]sulfanyl-2H-1,2,4-triazol-3-ylidene]cyclohexa-2,5-d 4-[4-(2-furylmethyl)-5-[2-oxo-2-…

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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 9100 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) 3.91 8.97 -14.29 1 6 0 81 397.481 7 ↓

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

4130552
4130552
4167673
4167673
13123832
13123832
13123833
13123833
20737750
20737750

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Popular Name: 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]thio]acetic-acid-methyl-ester 2-[[4-benzyl-5-(2-hydroxyphenyl)…

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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 4900 0.30 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) 3.68 9.04 -14.28 1 6 0 77 355.419 7 ↓

Parameters Provided:

target.name = CBPB1-3-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 'CBPB1-3-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=CBPB1-3-E&target.type=B10&filter.purchasability=purchasable

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