UCSF

ZINC56834324

Substance Information

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

Download: MOL2 SDF SMILES Flexibase

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) 1.49 3.34 -20.1 2 8 0 112 457.792 6
Hi High (pH 8-9.5) 1.49 4.62 -34.98 1 8 0 115 456.784 6
Hi High (pH 8-9.5) 1.49 4.29 -32.48 1 8 0 115 456.784 6
Mid Mid (pH 6-8) 1.49 3.7 -19.4 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 20 0.35 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 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 20 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 20 0.35 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 Binding ≤ 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.