UCSF

ZINC36143851

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 30 No

Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-(dimethylsulfamoyl)-2-hydroxy-4-(trifluoromethyl)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) 3.57 10.25 -33.38 2 8 -1 120 505.296 7 ↓
Hi High (pH 8-9.5) 3.57 9.42 -93.98 1 8 -2 122 504.288 7 ↓
Hi High (pH 8-9.5) 3.57 10.91 -195.21 0 8 -3 125 503.28 7 ↓
Mid Mid (pH 6-8) 3.57 11.18 -88.63 1 8 -2 123 504.288 7 ↓
Mid Mid (pH 6-8) 3.57 10.45 -30.82 2 8 -1 120 505.296 7 ↓
Lo Low (pH 4.5-6) 3.57 10.45 -15.89 3 8 0 118 506.304 7 ↓
Lo Low (pH 4.5-6) 3.57 10.75 -13.21 3 8 0 118 506.304 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 100 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.38 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.38 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.