UCSF

ZINC40829126

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 21 Yes

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) 2.72 5.63 -6.41 4 6 0 96 288.351 4
Lo Low (pH 4.5-6) 2.72 6.13 -32.25 5 6 1 98 289.359 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.43 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 398.107171 0.43 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 100 0.47 Functional ≤ 10μM

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