UCSF

ZINC00041847

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 No

Popular Name: N-(2,3-DIPHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)METHANAMINE HYDROBROMIDE N-(2,3-DIPHENYL-1,2,4-THIADIAZOL…

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CAS Number: 70375-43-8

Other Names:

MFCD06671539

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) 0.46 8.95 -21.66 1 3 1 29 268.365 3 ↓
Lo Low (pH 4.5-6) 0.46 9.44 -84.96 2 3 2 30 269.373 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 2800 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2800 0.41 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% )