UCSF

ZINC03280826

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 28 Yes

Popular Name: 4-{[Benzyl-(4-chloro-benzenesulfonyl)-amino]-methyl}-benzoic acid 4-{[Benzyl-(4-chloro-benzenesulf…

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CAS Number: 721416-48-4

Other Names:

MFCD03950716

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) 4.64 11.16 -56.94 0 5 -1 78 414.89 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 203 - 205 Enamine Building Blocks
MP 203...205 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 2940 0.28 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 2940 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% )

No pre-computed analogs available. Try a structural similarity search.