UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID 2-(3-GUANIDINOPHENYL)-3-MERCAPTO…

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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 36 0.65 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
CBPN-1-E Carboxypeptidase N, Catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.71 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) 0.86 4.83 -60.63 5 5 0 104 239.3 5 ↓

Analogs

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Popular Name: DNC007920 DNC007920

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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 36 0.65 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
CBPN-1-E Carboxypeptidase N, Catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.71 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) 0.86 4.72 -60.1 5 5 0 104 239.3 5 ↓
Hi High (pH 8-9.5) 0.73 4.27 -54.38 4 5 -1 105 238.292 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-3-mercaptopropanoic acid 2-(3-aminophenyl)-3-mercaptoprop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 785 0.66 Binding ≤ 10μM
CBPN-1-E Carboxypeptidase N, Catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 357 0.69 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) 1.00 3.53 -47.27 2 3 -1 66 196.251 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-3-mercaptopropanoic acid 2-(3-aminophenyl)-3-mercaptoprop…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 785 0.66 Binding ≤ 10μM
CBPN-1-E Carboxypeptidase N, Catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 357 0.69 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) 1.00 3.53 -47.23 2 3 -1 66 196.251 3 ↓

Parameters Provided:

annotation.name = CBPN_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 'CBPN\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CBPN_HUMAN&filter.purchasability=purchasable

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