UCSF

ZINC36143699

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 38 Yes

Popular Name: (2S)-2-[[6-butyl-2-[4-(4-cyanophenyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methyl (2S)-2-[[6-butyl-2-[4-(4-cyanoph…

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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) 4.95 16.54 -15.54 2 9 0 118 517.678 15 ↓
Lo Low (pH 4.5-6) 4.95 16.88 -42.58 3 9 1 119 518.686 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 43 0.27 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 43 0.27 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% )