UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6096530
6096530
6096567
6096567
6096592
6096592
6096632
6096632

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Popular Name: (S)-2-Benzylsuccinic Acid (S)-2-Benzylsuccinic Acid

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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 400 0.60 Binding ≤ 10μM
CBPA3-1-E Mast Cell Carboxypeptidase A (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
CBPB1-2-E Carboxypeptidase B (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.54 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) 1.25 8.08 -124.25 0 4 -2 80 206.197 5 ↓
Mid Mid (pH 6-8) 1.25 6.09 -49.94 1 4 -1 77 207.205 5 ↓
Lo Low (pH 4.5-6) 1.25 5.76 -47.83 1 4 -1 77 207.205 5 ↓

Analogs

6096530
6096530
6096592
6096592

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Popular Name: 2-Benzylsuccinic acid 2-Benzylsuccinic acid

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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 400 0.60 Binding ≤ 10μM
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
CBPA3-1-E Mast Cell Carboxypeptidase A (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
CBPB1-2-E Carboxypeptidase B (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.54 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) 1.25 6.05 -127.16 0 4 -2 80 206.197 5 ↓

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

4521543
4521543

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Popular Name: guanidinoethylmercaptosuccinic acid guanidinoethylmercaptosuccinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-1-E Carboxypeptidase B (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.56 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) -1.55 -4.81 -100.74 5 7 -1 143 234.257 8 ↓

Analogs

2384679
2384679

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Popular Name: DNC014866 DNC014866

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-1-E Carboxypeptidase B (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.56 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) -1.55 -4.81 -100.73 5 7 -1 143 234.257 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:

annotation.name = CBPB1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CBPB1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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