UCSF

ZINC36161742

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 Yes

Popular Name: N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridyl]-2 N-[4-chloro-2-[[(1R)-1-[4-[3-flu…

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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) 3.41 11.09 -27.08 2 9 0 121 490.93 7 ↓

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 119 0.28 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 119 0.28 Binding ≤ 1μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 3 0.34 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 0.37 Binding ≤ 1μM
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 119 0.28 Binding ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 3 0.34 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 0.37 Binding ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 3.9 0.34 Functional ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 1.17 0.36 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.