UCSF

ZINC02889426

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2004 21 Yes

Popular Name: 4-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide 4-chloro-N-(3-phenyl-1,2,4-thiad…

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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) 4.14 8.22 -9.04 1 4 0 55 315.785 3 ↓
Hi High (pH 8-9.5) 4.21 6.58 -40.51 0 4 -1 61 314.777 3 ↓

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 41 0.49 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 520 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 41 0.49 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 520 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 41 0.49 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 520 0.42 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.