UCSF

ZINC14192185

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2008 42 No

Popular Name: (3R)-3-(2-naphthylsulfonylamino)-3-phenyl-N-[(4R)-7-(1-piperidylmethyl)chroman-4-yl]propanamide (3R)-3-(2-naphthylsulfonylamino)…

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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) 4.66 13.29 -49.29 3 7 1 89 584.762 9 ↓

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 1 0.30 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.7 0.31 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.7 0.31 Binding ≤ 10μM
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 4 0.28 Functional ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 17 0.26 Functional ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.4 0.31 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% )