UCSF

ZINC49678990

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 37 No

Popular Name: 5-chloro-6-[4-[3-(4-chloro-N-methyl-anilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carb 5-chloro-6-[4-[3-(4-chloro-N-met…

Find On: PubMed — Wikipedia — Google

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) 5.19 14.09 -50.27 2 7 1 62 543.519 11 ↓
Mid Mid (pH 6-8) 5.19 11.87 -10.74 1 7 0 61 542.511 11 ↓

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 2000 0.22 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 2000 0.22 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% )