UCSF

ZINC40972986

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 27 Yes

Popular Name: 1-[(2-fluoro-4-methoxy-phenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl]piperidin-4-amine 1-[(2-fluoro-4-methoxy-phenyl)me…

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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) 4.73 9.24 -35.94 2 3 1 29 375.552 5 ↓
Mid Mid (pH 6-8) 4.73 11.23 -37.12 2 3 1 26 375.552 5 ↓

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 1585 0.30 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 1584.89319 0.30 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% )