UCSF

ZINC06347223

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 22nd, 2006 23 No

Popular Name: 4-nitro-N-[4-(2-pyridyl)thiazol-2-yl]-benzamide 4-nitro-N-[4-(2-pyridyl)thiazol-…

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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) 2.37 7.72 -12.92 1 7 0 101 326.337 4 ↓
Hi High (pH 8-9.5) 2.44 6.08 -38.65 0 7 -1 107 325.329 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1500 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1500 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3500 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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