UCSF

ZINC36143847

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 No

Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-[(1-ethyl-1-morpholino-propyl)sulfamoyl]-2-hydroxy-4-methyl-phenyl]gu 1-(2-bromophenyl)-2-cyano-3-[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) 4.55 9.89 -38.97 3 10 -1 141 578.513 10 ↓
Hi High (pH 8-9.5) 4.55 9.51 -103.91 2 10 -2 143 577.505 10 ↓
Hi High (pH 8-9.5) 4.55 10.44 -95.97 2 10 -2 144 577.505 10 ↓
Mid Mid (pH 6-8) 4.55 10.09 -14.14 4 10 0 139 579.521 10 ↓
Mid Mid (pH 6-8) 4.55 9.8 -17.32 4 10 0 139 579.521 10 ↓
Lo Low (pH 4.5-6) 4.55 11.69 -55.86 5 10 1 140 580.529 10 ↓
Lo Low (pH 4.5-6) 4.55 11.18 -52.6 5 10 1 140 580.529 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 104 0.27 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 104 0.27 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 6 0.32 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 104 0.27 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 6 0.32 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.