UCSF

ZINC36159695

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 32 Yes

Popular Name: 4-[[bis(cyclohexylmethyl)amino]methyl]-N-(1-naphthyl)thiazol-2-amine 4-[[bis(cyclohexylmethyl)amino]m…

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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) 8.57 17.12 -37.88 2 3 1 29 448.7 8 ↓
Hi High (pH 8-9.5) 8.57 15.93 -4.4 1 3 0 28 447.692 8 ↓

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 31 0.33 Binding ≤ 10μM
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 530 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 18 0.34 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 18 0.34 Binding ≤ 10μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 530 0.27 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 530 0.27 Functional ≤ 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.