UCSF

ZINC13587520

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 22 Yes

Popular Name: N-(1-adamantylmethyl)-2-chloro-N-methyl-benzamide N-(1-adamantylmethyl)-2-chloro-N…

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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) 4.47 10.65 -10.09 0 2 0 20 317.86 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3981 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 3981.07171 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

Analogs ( Draw Identity 99% 90% 80% 70% )