UCSF

ZINC49067382

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 29 Yes

Popular Name: 2-(2,5-dimethylthiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]acetamid 2-(2,5-dimethylthiazol-4-yl)-N-[…

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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) 1.22 6.19 -59.22 4 6 1 92 411.551 9 ↓
Hi High (pH 8-9.5) 1.22 4.82 -16.75 3 6 0 87 410.543 9 ↓
Lo Low (pH 4.5-6) 1.22 6.6 -88.42 5 6 2 93 412.559 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 37 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

Rings

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

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