UCSF

ZINC03872335

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 17 No

Popular Name: Thiorphan Thiorphan

Find On: PubMed — Wikipedia — Google

CAS Number: 76721-89-6

Download: MOL2 SDF SMILES Flexibase

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 ↓

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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 140 0.56 Binding ≤ 1μM
ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 420 0.53 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 8 0.67 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 20 0.63 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 1.5 0.73 Binding ≤ 1μM
NEP_PIG P19621 Neprilysin, Pig 6.2 0.68 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 140 0.56 Binding ≤ 10μM
ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 420 0.53 Binding ≤ 10μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 8 0.67 Binding ≤ 10μM
NEP_PIG P19621 Neprilysin, Pig 6.2 0.68 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 20 0.63 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 1.5 0.73 Binding ≤ 10μM
THER_BACTH P00800 Thermolysin, Bacth 1800 0.47 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 1.6 0.72 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Analogs ( Draw Identity 99% 90% 80% 70% )