UCSF

ZINC56834322

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 31 No

Popular Name: 3-[[2-[[(1R)-1-(5-chloro-2-furyl)-2,2,2-trifluoro-ethyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hy 3-[[2-[[(1R)-1-(5-chloro-2-furyl…

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Annotations

Vendors

    None

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) 1.68 3.45 -21.55 2 8 0 112 457.792 6 ↓
Hi High (pH 8-9.5) 1.68 4.72 -36.9 1 8 0 115 456.784 6 ↓
Hi High (pH 8-9.5) 1.68 4.39 -33.84 1 8 0 115 456.784 6 ↓
Mid Mid (pH 6-8) 1.68 3.8 -20.71 2 8 0 112 457.792 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 34 0.34 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 34 0.34 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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