UCSF

ZINC29388764

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 38 No

Popular Name: 2-[(2R,5R)-2-(2,4-dichlorophenyl)-4-oxo-3-(2-oxo-2-piperazin-1-yl-ethyl)thiazolidin-5-yl]-N-(1-napht 2-[(2R,5R)-2-(2,4-dichlorophenyl…

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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) 3.47 11.08 -15.73 2 7 0 82 571.53 7 ↓
Mid Mid (pH 6-8) 3.47 12.45 -59.34 3 7 1 86 572.538 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 1400 0.22 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% )