UCSF

ZINC36184728

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 37 No

Popular Name: N-(2-dimethylaminoethyl)-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxo-quinazolin-2-yl]ethyl]octane-1-sulfonam N-(2-dimethylaminoethyl)-N-[(1R)…

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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) 5.82 14.66 -48.9 1 7 1 77 531.718 14 ↓
Hi High (pH 8-9.5) 5.82 12.16 -12.57 0 7 0 76 530.71 14 ↓

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 1400 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 1400 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% )