UCSF

ZINC14952759

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 34 Yes

Popular Name: [3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]phenyl] [3-[3-[(3S)-3-(methylcarbamoyl)-…

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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) -3.75 0.27 -98.84 3 12 -2 188 510.55 8 ↓
Hi High (pH 8-9.5) -3.75 0.34 -185.53 2 12 -3 190 509.542 8 ↓
Hi High (pH 8-9.5) -3.75 0.34 -189.06 2 12 -3 190 509.542 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.22 Binding ≤ 10μM
PP1A-2-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
PP1G-2-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
PPAC-1-E Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.22 Binding ≤ 10μM
PTN2-1-E T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic Eukaryotes 9900 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 4000 0.22 Binding ≤ 10μM
PPAC_HUMAN P24666 Low Molecular Weight Phosphotyrosine Protein Phosphatase, Human 3100 0.23 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 4800 0.22 Binding ≤ 10μM
PP1A_HUMAN P62136 Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit, Human 8100 0.21 Binding ≤ 10μM
PP1G_HUMAN P36873 Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit, Human 8100 0.21 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 9400 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
Downregulation of TGF-beta receptor signaling
ERKs are inactivated
Growth hormone receptor signaling
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Integrin alphaIIb beta3 signaling
Mitotic Prometaphase
Regulation of IFNA signaling
Regulation of IFNG signaling
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

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

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