UCSF

ZINC04899517

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 11th, 2006 21 Yes

Popular Name: Ile-Tyr Ile-Tyr

Find On: PubMed — Wikipedia — Google

CAS Number: 38579-21-4

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) -0.99 -3.83 -70.39 5 6 0 117 294.351 7 ↓

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 3700 0.36 Binding ≤ 10μM
S15A2-1-E Solute Carrier Family 15 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 3700 0.36 Binding ≤ 10μM
ACE_RABIT P12822 Angiotensin-converting Enzyme, Rabit 3700 0.36 Binding ≤ 10μM
S15A2_HUMAN Q16348 Solute Carrier Family 15 Member 2, Human 8000 0.34 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins
Proton/oligonucleotide cotransporters

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