UCSF

ZINC66073729

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 34 No

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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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) 2.83 8.76 -49.94 2 7 1 76 494.55 7 ↓
Hi High (pH 8-9.5) 2.83 7.68 -12.6 1 7 0 71 493.542 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
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.