UCSF

ZINC36143844

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 No

Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-(dimethylsulfamoyl)-2-hydroxy-4-methyl-phenyl]guanidine 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) 3.12 10.01 -36.81 2 8 -1 120 451.326 6 ↓
Hi High (pH 8-9.5) 3.12 10.96 -97.31 1 8 -2 123 450.318 6 ↓
Hi High (pH 8-9.5) 3.12 9.48 -102.55 1 8 -2 122 450.318 6 ↓
Mid Mid (pH 6-8) 3.12 10.42 -11.96 3 8 0 118 452.334 6 ↓
Mid Mid (pH 6-8) 3.12 9.96 -13.63 3 8 0 118 452.334 6 ↓

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 187 0.35 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 187 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.42 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 187 0.35 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.42 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.