UCSF

ZINC12406757

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 28 Yes

Popular Name: 2-(1,3-benzothiazol-2-yl)-5-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-1H-pyrazolo[5,4-d]pyridine-3,6-dion 2-(1,3-benzothiazol-2-yl)-5-[2-(…

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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) 2.75 8.82 -50.16 1 8 -1 104 391.436 4 ↓
Mid Mid (pH 6-8) 2.29 -2.79 -51.21 3 8 1 103 393.452 4 ↓
Mid Mid (pH 6-8) 2.75 9.3 -70.33 2 8 0 106 392.444 4 ↓
Mid Mid (pH 6-8) 2.29 8.89 -21.5 2 8 0 101 392.444 4 ↓
Mid Mid (pH 6-8) 2.29 8.92 -21.9 2 8 0 101 392.444 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4729 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 4729 0.27 Binding ≤ 10μM

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

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