UCSF

ZINC56834338

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 29 No

Popular Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1S)-2-methyl-1-(5-methyl-2-furyl)propyl]amino]-1,2,5-thiadiazol-3-yl 2-hydroxy-N,N-dimethyl-3-[[4-[[(…

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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) 4.01 6.37 -11.4 3 8 0 104 415.519 7 ↓
Lo Low (pH 4.5-6) 4.01 6.72 -40.12 4 8 1 108 416.527 7 ↓

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 3910 0.26 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 15 0.38 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 36 0.36 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 15 0.38 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2400 0.27 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% )