UCSF

ZINC06919103

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 2nd, 2006 24 Yes

Popular Name: 4-isopropoxy-N-[4-(2-pyridyl)-3H-thiazol-2-ylidene]-benzamide 4-isopropoxy-N-[4-(2-pyridyl)-3H…

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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) 3.21 7.86 -12.16 1 5 0 64 339.42 5 ↓
Hi High (pH 8-9.5) 3.27 6.96 -44.57 0 5 -1 70 338.412 5 ↓
Lo Low (pH 4.5-6) 4.13 7.65 -40.24 2 5 1 69 340.428 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 5800 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 5800 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3700 0.32 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% )

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