UCSF

ZINC49780182

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 45 No

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

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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) 3.83 13.51 -67.4 1 9 1 85 623.7 12 ↓
Mid Mid (pH 6-8) 3.83 14.15 -59.73 1 9 1 85 623.7 12 ↓
Mid Mid (pH 6-8) 3.83 11.87 -14.52 0 9 0 84 622.692 12 ↓
Lo Low (pH 4.5-6) 3.83 14.41 -122.2 2 9 2 86 624.708 12 ↓
Lo Low (pH 4.5-6) 3.83 14.47 -106.01 2 9 2 86 624.708 12 ↓

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 690 0.19 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 690 0.19 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 690 0.19 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% )