UCSF

ZINC39649522

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2010 28 Yes

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) 6.38 13.09 -47.69 2 4 1 56 492.377 10
Hi High (pH 8-9.5) 6.38 11.74 -8.64 1 4 0 51 491.369 10

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-1-E Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_RAT Q923Y9 Trace Amine-associated Receptor1, Rat 33 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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