UCSF

ZINC45245869

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2010 33 Yes

Popular Name: (5-amino-2-pyridyl)-[3-[(2,2-dimethylchroman-6-yl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methanone (5-amino-2-pyridyl)-[3-[(2,2-dim…

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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) 3.52 11.07 -49.54 3 6 1 73 449.619 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR8-1-E C-C Chemokine Receptor Type 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR8_HUMAN P51685 C-C Chemokine Receptor Type 8, Human 95.4992586 0.30 Functional ≤ 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% )