UCSF

ZINC33541829

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 12th, 2009 31 Yes

Popular Name: 1-(((4-(3-chloro-5-(trifluoromethyl)(2-pyridyl))piperazinyl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one 1-(((4-(3-chloro-5-(trifluoromet…

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CAS Number: 1119391-86-4

Other Names:

MFCD01567689

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) 3.22 8.87 -14.4 0 6 0 71 479.952 5 ↓

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 1), Eukaryotic Eukaryotes 398 0.29 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 398.107171 0.29 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.