UCSF

ZINC40895667

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 22 Yes

Popular Name: 1-[(4-chloro-2-fluoro-phenyl)methyl]-N-cyclohexyl-piperidin-4-amine 1-[(4-chloro-2-fluoro-phenyl)met…

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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) 4.59 10.07 -37.6 2 2 1 16 325.879 4 ↓
Hi High (pH 8-9.5) 4.59 8.84 -38.02 2 2 1 20 325.879 4 ↓
Mid Mid (pH 6-8) 4.59 11.06 -110.26 3 2 2 21 326.887 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 5012 0.34 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 5011.87234 0.34 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% )