UCSF

ZINC49708599

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 38 No

Popular Name: 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]-4-piperidyl]piperazin-1-yl]-N-phenethyl-pyridine-3-carboxa 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) 5.14 16.54 -125.56 3 6 2 54 554.566 8 ↓
Hi High (pH 8-9.5) 5.14 11.92 -10.07 1 6 0 52 552.55 8 ↓
Mid Mid (pH 6-8) 5.14 14.17 -51.33 2 6 1 53 553.558 8 ↓
Lo Low (pH 4.5-6) 5.14 14.29 -46.9 2 6 1 53 553.558 8 ↓

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 470 0.23 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 470 0.23 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 470 0.23 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% )