UCSF

ZINC49678245

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 39 No

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

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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) 5.01 15.39 -123.11 3 7 2 63 570.565 9 ↓
Hi High (pH 8-9.5) 5.01 10.99 -10.02 1 7 0 61 568.549 9 ↓
Mid Mid (pH 6-8) 5.01 13.23 -49.83 2 7 1 62 569.557 9 ↓
Lo Low (pH 4.5-6) 5.01 13.14 -45.17 2 7 1 62 569.557 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 70 0.26 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 70 0.26 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 70 0.26 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% )