UCSF

ZINC49678958

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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-cyanophenyl)methyl]-4-piperidyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-ca 5-chloro-6-[4-[1-[(4-cyanophenyl…

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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) 4.09 15.26 -132.1 3 8 2 87 561.13 9 ↓
Hi High (pH 8-9.5) 4.09 10.85 -12.96 1 8 0 85 559.114 9 ↓
Mid Mid (pH 6-8) 4.09 13.1 -57.33 2 8 1 86 560.122 9 ↓
Mid Mid (pH 6-8) 4.09 13 -49.45 2 8 1 86 560.122 9 ↓

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 110 0.24 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.25 Functional ≤ 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 110 0.24 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 110 0.24 Binding ≤ 10μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 20 0.27 Functional ≤ 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% )