UCSF

ZINC28572139

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 40 No

Popular Name: N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfo N-[(1R)-6-[(2,2-dimethylpropylam…

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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) 6.32 13.49 -51.07 3 6 1 83 580.737 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.25 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 59 0.25 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 59 0.25 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 230 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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