UCSF

ZINC28522968

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 37 Yes

Popular Name: (2S)-2-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)ethanamine (2S)-2-(4-tert-butylphenyl)-N-[2…

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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) 8.32 18.5 -126.68 3 3 2 24 505.835 10 ↓
Mid Mid (pH 6-8) 8.32 16.24 -44.04 2 3 1 23 504.827 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 349 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR3_HUMAN P51677 C-C Chemokine Receptor Type 3, Human 349 0.24 Binding ≤ 1μM
CCR3_HUMAN P51677 C-C Chemokine Receptor Type 3, Human 349 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )