UCSF

ZINC56834311

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 32 No

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-4,4,4-trifluoro-1-(2-furyl)butyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-d 3-[[3,4-dioxo-2-[[(1S)-4,4,4-tri…

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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) 1.42 4.75 -18.83 2 8 0 112 451.401 8 ↓
Hi High (pH 8-9.5) 1.42 5.31 -39.24 1 8 0 115 450.393 8 ↓
Hi High (pH 8-9.5) 1.42 5.47 -34.83 1 8 0 115 450.393 8 ↓
Mid Mid (pH 6-8) 1.42 4.36 -22.06 2 8 0 112 451.401 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.28 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.28 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% )