UCSF

ZINC29128429

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 33 Yes

Popular Name: (2R)-N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridyl]eth (2R)-N-[(1R)-1-[5-[5-chloro-3-fl…

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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) 4.17 5.11 -15.52 2 7 0 101 490.816 6 ↓

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 205 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 2.18 0.37 Binding ≤ 1μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 13 0.33 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 0.39 Binding ≤ 1μM
BKRB1_CANFA Q9BDQ5 Bradykinin B1 Receptor, Canine 205 0.28 Binding ≤ 1μM
BKRB1_CANFA Q9BDQ5 Bradykinin B1 Receptor, Canine 205 0.28 Binding ≤ 10μM
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 2.18 0.37 Binding ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 13 0.33 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 0.39 Binding ≤ 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% )

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