UCSF

ZINC36143841

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 38 No

Popular Name: 1-[4-chloro-3-[[1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-ethyl-propyl]sulfamoyl]-2-hydroxy-phenyl]-2 1-[4-chloro-3-[[1-[(2R,6S)-2,6-d…

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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) 5.15 10.55 -31.25 3 10 -1 141 562.116 10 ↓
Hi High (pH 8-9.5) 5.15 11.96 -93.43 2 10 -2 144 561.108 10 ↓
Hi High (pH 8-9.5) 5.15 11.01 -206.11 1 10 -3 146 560.1 10 ↓
Mid Mid (pH 6-8) 5.15 11.04 -33.71 3 10 -1 141 562.116 10 ↓
Lo Low (pH 4.5-6) 5.15 9.4 -42.6 5 10 1 140 564.132 10 ↓

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 1082 0.22 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.29 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 1082 0.22 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.29 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.