UCSF

ZINC49670149

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 40 No

Popular Name: 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]-4-piperidyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3- 5-chloro-6-[4-[1-[(4-methoxyphen…

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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) 4.39 14.17 -120.55 3 8 2 73 566.146 10 ↓
Mid Mid (pH 6-8) 4.39 12.01 -48.16 2 8 1 71 565.138 10 ↓
Mid Mid (pH 6-8) 4.39 11.93 -45.56 2 8 1 71 565.138 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.24 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 120 0.24 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 120 0.24 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% )