UCSF

ZINC49777731

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 42 No

Popular Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-(3-pyridylmethyl)-2-(3,4,5-trifluorophe N-[(1R)-1-[3-(4-ethoxyphenyl)-4-…

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) 4.86 15.36 -19.72 0 7 0 77 572.587 9 ↓
Lo Low (pH 4.5-6) 4.86 15.7 -57.3 1 7 1 79 573.595 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 8 0.27 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 8 0.27 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 8 0.27 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% )