UCSF

ZINC36143839

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 29 No

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-(2-isopropylphenyl)guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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) 3.58 11.23 -32.67 2 8 -1 120 434.929 7 ↓
Hi High (pH 8-9.5) 3.58 12.15 -106.32 1 8 -2 123 433.921 7 ↓
Hi High (pH 8-9.5) 3.58 11.51 -210.35 0 8 -3 125 432.913 7 ↓
Hi High (pH 8-9.5) 3.58 12.12 -96.62 1 8 -2 123 433.921 7 ↓
Mid Mid (pH 6-8) 3.58 11.21 -34.38 2 8 -1 120 434.929 7 ↓
Mid Mid (pH 6-8) 3.58 8.82 -11.05 3 8 0 118 435.937 7 ↓
Mid Mid (pH 6-8) 3.58 10.59 -10.97 3 8 0 118 435.937 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 7289 0.25 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 112 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 112 0.34 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 7289 0.25 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 112 0.34 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.