UCSF

ZINC36184726

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 34 No

Popular Name: 2-[(1R)-1-[2-dimethylaminoethyl(octyl)amino]ethyl]-3-(4-fluorophenyl)quinazolin-4-one 2-[(1R)-1-[2-dimethylaminoethyl(…

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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) 6.45 17.19 -123.53 2 5 2 44 468.661 13 ↓
Hi High (pH 8-9.5) 6.45 12.92 -7.59 0 5 0 41 466.645 13 ↓
Mid Mid (pH 6-8) 6.45 14.7 -40.83 1 5 1 43 467.653 13 ↓
Mid Mid (pH 6-8) 6.45 15.27 -46.74 1 5 1 43 467.653 13 ↓

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 790 0.25 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 790 0.25 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 790 0.25 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% )