UCSF

ZINC01400050

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 27 Yes

Popular Name: 5-chloro-1-(2,6-dichlorobenzyl)-N-methyl-6-oxo-N-phenyl-1,6-dihydro-3-pyridinecarboxamide 5-chloro-1-(2,6-dichlorobenzyl)-…

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CAS Number: 339024-00-9

Other Names:

MFCD00140106

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) 5.20 1.36 -10.41 0 4 0 42 421.711 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 177 - 178 KeyOrganics

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 2), Eukaryotic Eukaryotes 126 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 316.227766 0.34 Binding ≤ 1μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 125.892541 0.36 Binding ≤ 1μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 125.892541 0.36 Binding ≤ 10μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 316.227766 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

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

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