UCSF

ZINC56834337

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 30 No

Popular Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-2,2,2-trifluoro-1-(5-methyl-2-furyl)ethyl]amino]-1,2,5-thiadiazo 2-hydroxy-N,N-dimethyl-3-[[4-[[(…

Find On: PubMed — Wikipedia — Google

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) 3.81 5.41 -13.21 3 8 0 104 441.435 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 53 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 53 0.34 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 53 0.34 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 10000 0.23 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% )