UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxylic (3S)-3-[2-(4-nitrophenyl)ethyl]p…

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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) 1.83 7.8 -53.2 2 6 0 103 264.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxylic (3R)-3-[2-(4-nitrophenyl)ethyl]p…

Find On: PubMed — Wikipedia — Google

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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) 1.83 7.71 -53.05 2 6 0 103 264.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxylic (3S)-3-[2-(2-nitrophenyl)ethyl]p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.78 7.4 -46.94 2 6 0 103 264.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxylic (3R)-3-[2-(2-nitrophenyl)ethyl]p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.78 7.31 -46.44 2 6 0 103 264.281 5 ↓

Analogs

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Popular Name: (3R)-3-phenethylpyrrolidine-1-carbonitrile (3R)-3-phenethylpyrrolidine-1-ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-6-E Cathepsin B (cluster #6 Of 6), Eukaryotic Eukaryotes 5012 0.49 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1995 0.53 Binding ≤ 10μM
CATK-3-E Cathepsin K (cluster #3 Of 3), Eukaryotic Eukaryotes 1259 0.55 Binding ≤ 10μM
CATL1-4-E Cathepsin L (cluster #4 Of 5), Eukaryotic Eukaryotes 631 0.58 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1585 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 5011.87234 0.49 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 1258.92541 0.55 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 1584.89319 0.54 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 1995.26231 0.53 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) 2.94 9.6 -5.76 0 2 0 27 200.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenethylpyrrolidine-1-carbonitrile (3S)-3-phenethylpyrrolidine-1-ca…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-6-E Cathepsin B (cluster #6 Of 6), Eukaryotic Eukaryotes 5012 0.49 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1995 0.53 Binding ≤ 10μM
CATK-3-E Cathepsin K (cluster #3 Of 3), Eukaryotic Eukaryotes 1259 0.55 Binding ≤ 10μM
CATL1-4-E Cathepsin L (cluster #4 Of 5), Eukaryotic Eukaryotes 631 0.58 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1585 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 5011.87234 0.49 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 1258.92541 0.55 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 1584.89319 0.54 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 1995.26231 0.53 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) 2.94 9.63 -5.64 0 2 0 27 200.285 3 ↓

Parameters Provided:

ring.id = 297758
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 297758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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