UCSF

ZINC36143835

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Substance Information

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

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

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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) 5.51 10.96 -33.42 3 10 -1 141 626.985 10 ↓
Hi High (pH 8-9.5) 5.51 10.12 -95.83 2 10 -2 143 625.977 10 ↓
Hi High (pH 8-9.5) 5.51 10.9 -199.33 1 10 -3 146 624.969 10 ↓
Mid Mid (pH 6-8) 5.51 11.87 -90.43 2 10 -2 144 625.977 10 ↓
Mid Mid (pH 6-8) 5.51 10.46 -30.85 3 10 -1 141 626.985 10 ↓
Lo Low (pH 4.5-6) 5.51 9.32 -41.68 5 10 1 140 629.001 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 215 0.25 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 215 0.25 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.30 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 215 0.25 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.30 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.