UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44808929
44808929
44808930
44808930
44810630
44810630
44810632
44810632
44813367
44813367

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Popular Name: Thiorphan Thiorphan

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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 130 0.57 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.68 Binding ≤ 10μM
NEP-1-E Neprilysin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.72 Functional ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 9500 0.41 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) 0.25 5.89 -43.08 1 4 -1 69 252.315 6 ↓

Analogs

44808929
44808929
44808930
44808930
44810630
44810630
44810632
44810632
44813367
44813367

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Popular Name: THIORPHAN THIORPHAN

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Vendors

And 3 More

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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 420 0.53 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.50 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.68 Binding ≤ 10μM
NEP-1-E Neprilysin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.72 Functional ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 1800 0.47 Binding ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 9500 0.41 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) 0.25 5.62 -41.1 1 4 -1 69 252.315 6 ↓

Analogs

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Popular Name: USAN) USAN)

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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 12 0.43 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.39 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.39 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) 0.92 -1.08 -67.14 1 6 -1 89 377.486 6 ↓
Hi High (pH 8-9.5) 0.92 -2.03 -116.66 1 6 -2 89 376.478 6 ↓

Analogs

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Popular Name: CGS 35066 CGS 35066

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.45 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.45 Binding ≤ 10μM
NEP-1-E Neprilysin (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.33 Binding ≤ 10μM
NEP-1-E Neprilysin (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.33 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) 0.02 6.9 -124.68 2 7 -2 133 347.263 6 ↓
Lo Low (pH 4.5-6) 0.02 5.83 -52.09 3 7 -1 130 348.271 6 ↓

Analogs

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Popular Name: DNC012015 DNC012015

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPB-1-E Aminopeptidase B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
AMPE-2-E Aminopeptidase A (cluster #2 Of 2), Eukaryotic Eukaryotes 380 0.43 Binding ≤ 10μM
AMPN-2-E Aminopeptidase N (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
AMPN-2-E Aminopeptidase N (cluster #2 Of 5), Eukaryotic Eukaryotes 380 0.43 Binding ≤ 10μM
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
DPP3-1-E Dipeptidyl Peptidase III (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
DPP3-1-E Dipeptidyl Peptidase III (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
DPP6-1-E Dipeptidyl Peptidase VI (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 3 0.57 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) -1.23 3.01 -61.22 3 7 -1 119 293.299 7 ↓
Hi High (pH 8-9.5) -1.23 4.26 -116.92 2 7 -2 121 292.291 7 ↓

Analogs

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Popular Name: Omapatrilat Omapatrilat

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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 6 0.43 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.42 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) 0.18 -3.2 -61.08 1 6 -1 89 407.537 5 ↓
Hi High (pH 8-9.5) 0.18 -4.16 -118.31 1 6 -2 89 406.529 5 ↓

Analogs

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Popular Name: Candoxatril Candoxatril

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 65 0.27 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) 3.58 0.64 -66.62 1 8 -1 113 514.639 13 ↓

Analogs

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Popular Name: candoxatrilat candoxatrilat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.40 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) 1.45 -1.01 -107.5 1 8 -2 127 397.468 11 ↓

Analogs

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Popular Name: phosphoramidon phosphoramidon

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.23 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 33 0.28 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 -1.57 -111.49 6 13 -2 220 541.494 11 ↓
Lo Low (pH 4.5-6) -1.56 -0.31 -60.51 7 13 -1 221 542.502 11 ↓

Parameters Provided:

annotation.name = NEP_RAT
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 'NEP\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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