UCSF

ZINC36143717

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 35 No

Popular Name: (2S)-N-(3-ethoxypropyl)-2-[(2-imidazol-1-yl-6-octylsulfanyl-pyrimidin-4-yl)amino]-4-methyl-pentanami (2S)-N-(3-ethoxypropyl)-2-[(2-im…

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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) 5.84 16.33 -11.29 2 8 0 94 504.745 19 ↓
Lo Low (pH 4.5-6) 5.84 16.84 -34.84 3 8 1 95 505.753 19 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-2-E Interleukin-8 Receptor B (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 60 0.29 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 60 0.29 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.