UCSF

ZINC16739998

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 6th, 2008 30 Yes

Popular Name: 7,7-dimethyl-1-[({4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}sulfonyl)methyl]bicyclo[2.2.1]heptan-2-one 7,7-dimethyl-1-[({4-[5-(trifluor…

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CAS Number: 1048915-59-8

Other Names:

MFCD00955388

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) 2.61 8.41 -15.46 0 6 0 71 445.507 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 251 0.31 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 251.188643 0.31 Functional ≤ 10μM
CXCR3_MOUSE O88410 C-X-C Chemokine Receptor Type 3, Mouse 1258.92541 0.28 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% )