UCSF

ZINC53190616

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2010 24 Yes

Popular Name: N-(2-adamantyl)-1-benzyl-piperidin-4-amine N-(2-adamantyl)-1-benzyl-piperid…

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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) 4.69 10.14 -37.75 2 2 1 20 325.52 4 ↓
Mid Mid (pH 6-8) 4.84 9.39 -7.1 1 3 0 28 352.865 3 ↓
Mid Mid (pH 6-8) 4.84 11.05 -32.07 2 3 1 30 353.873 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-2-E C-X-C Chemokine Receptor Type 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3981 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 3981.07171 0.31 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% )

No pre-computed analogs available. Try a structural similarity search.