UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26169766
26169766

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Popular Name: (2S)-1-[(2R)-2-[(hydroxy-phenethyl-phosphoryl)amino]propanoyl]pyrrolidine-2-carboxylic (2S)-1-[(2R)-2-[(hydroxy-pheneth…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.44 Binding ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 7 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 25.1188643 0.44 Binding ≤ 1μM
THER_BACTH P00800 Thermolysin, Bacth 7 0.48 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 25.1188643 0.44 Binding ≤ 10μM
THER_BACTH P00800 Thermolysin, Bacth 7 0.48 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) -1.20 6.4 -71.37 2 7 -1 117 353.335 7 ↓
Hi High (pH 8-9.5) -1.20 6.12 -123.95 1 7 -2 113 352.327 7 ↓

Analogs

26169766
26169766
26169770
26169770
27316275
27316275
8536367
8536367

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S)-2-[(hydroxy-phenethyl-phosphoryl)amino]propanoyl]pyrrolidine-2-carboxylic (2S)-1-[(2S)-2-[(hydroxy-pheneth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 0.5 0.54 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 0.5 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) -1.20 -1.41 -113.42 1 7 -2 113 352.327 7 ↓

Parameters Provided:

ring.id = 11512
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 = 11512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11512&filter.purchasability=annotated

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