UCSF

ZINC40395781

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 25 Yes

Popular Name: (1R,5S)-N-[1-[(4-chloro-2-fluoro-phenyl)methyl]-4-piperidyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ami (1R,5S)-N-[1-[(4-chloro-2-fluoro…

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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) 3.48 6.81 -40.48 2 3 1 23 366.932 4 ↓
Lo Low (pH 4.5-6) 3.48 9.17 -105.87 3 3 2 24 367.94 4 ↓
Lo Low (pH 4.5-6) 3.48 11.43 -196.02 4 3 3 25 368.948 4 ↓
Lo Low (pH 4.5-6) 3.48 9.09 -116.16 3 3 2 24 367.94 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-2-E C-X-C Chemokine Receptor Type 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 10000 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

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