UCSF

ZINC36161376

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 42 No

Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]su N-[(1R)-6-[(tert-butylamino)meth…

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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) 6.46 13.2 -45.4 3 6 1 83 616.717 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 360 0.21 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 360 0.21 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 360 0.21 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 210 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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