UCSF

ZINC43203068

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 24 No

Popular Name: A 804598 A 804598

Find On: PubMed — Wikipedia — Google

CAS Number: 1125758-85-1

Other Names:

DNC009924

[3H]A-804598

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) 3.66 11.77 -35.76 1 5 -1 75 314.372 4 ↓
Ref Reference (pH 7) 3.48 13.82 -12.17 2 5 0 73 315.38 5 ↓
Hi High (pH 8-9.5) 3.66 13.67 -31.74 1 5 -1 78 314.372 4 ↓
Mid Mid (pH 6-8) 3.66 14.02 -9.39 2 5 0 76 315.38 4 ↓
Mid Mid (pH 6-8) 3.66 14.04 -13.64 2 5 0 76 315.38 4 ↓
Lo Low (pH 4.5-6) 3.66 14.46 -39.32 3 5 1 78 316.388 4 ↓
Lo Low (pH 4.5-6) 3.66 14.48 -44.1 3 5 1 78 316.388 4 ↓

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 10 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_MOUSE Q9Z1M0 P2X Purinoceptor 7, Mouse 10 0.47 Binding ≤ 1μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 10 0.47 Binding ≤ 1μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 10 0.47 Binding ≤ 1μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 10 0.47 Binding ≤ 10μM
P2RX7_MOUSE Q9Z1M0 P2X Purinoceptor 7, Mouse 10 0.47 Binding ≤ 10μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 10 0.47 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.