UCSF

ZINC49563439

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 32 No

Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methyl-2-furyl)but-3-enyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-h 3-[[2-[[(1S)-2,2-difluoro-1-(5-m…

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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) 2.13 5.05 -21.25 2 8 0 112 445.422 7 ↓
Mid Mid (pH 6-8) 2.13 4.89 -20.97 2 8 0 112 445.422 7 ↓

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 9 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.35 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.