UCSF

ZINC03842038

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2005 44 No

Popular Name: N-[1-[9-(4-ethoxyphenyl)-10-oxo-5,7,9-triazabicyclo[4.4.0]deca-2,4,7,11-tetraen-8-yl]ethyl]-2-[4-flu N-[1-[9-(4-ethoxyphenyl)-10-oxo-…

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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) 4.60 3.27 -15.85 0 8 0 90 605.592 10 ↓
Lo Low (pH 4.5-6) 4.60 3.38 -55.67 1 8 1 91 606.6 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 5 0.26 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.24 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 5 0.26 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 5 0.26 Binding ≤ 10μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 20 0.24 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% )

No pre-computed analogs available. Try a structural similarity search.