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: Cysteine, N-propyl- (9CI) Cysteine, N-propyl- (9CI)

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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 5600 0.74 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) -0.93 2.96 -30.06 2 3 0 57 163.242 5 ↓
Hi High (pH 8-9.5) -0.93 3.5 -49.56 2 3 -1 57 162.234 5 ↓

Analogs

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Popular Name: D-Cysteine D-Cysteine

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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 2300 1.13 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) -2.71 0.43 -31.98 3 3 0 68 121.161 2 ↓
Hi High (pH 8-9.5) -2.71 0.96 -51.98 3 3 -1 68 120.153 2 ↓
Hi High (pH 8-9.5) -2.71 0.12 -39.45 2 3 -1 66 120.153 2 ↓

Analogs

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Popular Name: D-Cysteine, N-(1-methylethyl)- (9CI) D-Cysteine, N-(1-methylethyl)- (…

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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 560 0.88 Binding ≤ 10μM
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.83 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) -1.13 2.59 -29.3 2 3 0 57 163.242 4 ↓
Hi High (pH 8-9.5) -1.13 3.13 -51.04 2 3 -1 57 162.234 4 ↓

Analogs

4280686
4280686
5178922
5178922
33821421
33821421
34541996
34541996

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Popular Name: 3-Mercapto-2-(methylamino)propanoic acid hydroChloride 3-Mercapto-2-(methylamino)propan…

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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 2400 0.98 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) -1.80 -1.41 -32.63 2 3 0 56 135.188 3 ↓
Hi High (pH 8-9.5) -1.80 -2.37 -53.21 2 3 -1 56 134.18 3 ↓

Analogs

5178922
5178922
33821421
33821421
34541996
34541996
4280685
4280685

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Popular Name: 3-Mercapto-2-(methylamino)propanoic acid hydroChloride 3-Mercapto-2-(methylamino)propan…

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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 2400 0.98 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) -1.80 -1.42 -32.95 2 3 0 56 135.188 3 ↓
Hi High (pH 8-9.5) -1.80 -2.38 -53.06 2 3 -1 56 134.18 3 ↓

Analogs

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Popular Name: Cysteine, N-(1-methylethyl)- (9CI) Cysteine, N-(1-methylethyl)- (9CI)

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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 1100 0.83 Binding ≤ 10μM
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.78 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) -1.13 2.76 -28.91 2 3 0 57 163.242 4 ↓
Hi High (pH 8-9.5) -1.13 3.31 -49.91 2 3 -1 57 162.234 4 ↓

Analogs

8381324
8381324

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Popular Name: Phenylalanine-N-Sulfonamide Phenylalanine-N-Sulfonamide

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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 650 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) -1.56 -6.86 -42.65 3 6 -1 112 243.264 5 ↓

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 ↓

Parameters Provided:

annotation.name = CBPA1_BOVIN
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 'CBPA1\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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