UCSF

ZINC35636067

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2009 20 Yes

Popular Name: 3-[[5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl]methyl]pyridine hydrochloride 3-[[5-(2,3-dichlorophenyl)-1h-te…

Find On: PubMed — Wikipedia — Google

CAS Number: 899507-36-9

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) 3.05 6.91 -15.08 0 5 0 57 306.156 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 2), Eukaryotic Eukaryotes 316 0.46 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 316.227766 0.46 Binding ≤ 1μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 316.227766 0.46 Binding ≤ 10μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 125.892541 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

Rings

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

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