UCSF

ZINC45339167

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 32 No

Popular Name: [4-[(2S)-2-(4-ethylthiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methyl-pentanoyl]amino]ethyl]phenyl]su [4-[(2S)-2-(4-ethylthiazol-2-yl)…

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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) 1.06 5.61 -57.39 2 9 -1 138 482.604 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.31 Binding ≤ 10μM
PTPRB-1-E Receptor-type Tyrosine-protein Phosphatase Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 70 0.31 Binding ≤ 1μM
PTPRB_HUMAN P23467 Receptor-type Tyrosine-protein Phosphatase Beta, Human 0.3 0.42 Binding ≤ 1μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 70 0.31 Binding ≤ 10μM
PTPRB_HUMAN P23467 Receptor-type Tyrosine-protein Phosphatase Beta, Human 0.3 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Regulation of IFNA signaling
Regulation of IFNG signaling

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

No pre-computed analogs available. Try a structural similarity search.