UCSF

ZINC36159673

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 Yes

Popular Name: 5-[[cyclohexylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2,3-dimethylphenyl)-2-methy 5-[[cyclohexylmethyl-[[2-(triflu…

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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) 7.88 15.92 -31.81 2 4 1 34 485.618 9 ↓
Hi High (pH 8-9.5) 7.88 15.53 -7.72 1 4 0 33 484.61 9 ↓
Mid Mid (pH 6-8) 7.88 17.09 -33.49 2 4 1 34 485.618 9 ↓

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 370 0.26 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 370 0.26 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 370 0.26 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.