UCSF

ZINC13985654

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 35 No

Popular Name: A-740003 A-740003

Find On: PubMed — Wikipedia — Google

CAS Number: 861393-28-4

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) 3.93 12.82 -44 2 9 -1 122 473.557 9 ↓
Ref Reference (pH 7) 3.76 14.27 -16.14 3 9 0 121 474.565 10 ↓
Ref Reference (pH 7) 3.76 12.04 -18.02 3 9 0 121 474.565 10 ↓
Hi High (pH 8-9.5) 3.76 12.54 -21.46 3 9 0 121 474.565 10 ↓
Hi High (pH 8-9.5) 3.76 14.15 -20.44 3 9 0 121 474.565 10 ↓
Mid Mid (pH 6-8) 3.93 14.1 -23.72 3 9 0 124 474.565 9 ↓
Mid Mid (pH 6-8) 3.93 14.44 -18.65 3 9 0 124 474.565 9 ↓
Lo Low (pH 4.5-6) 3.93 14.54 -55.11 4 9 1 126 475.573 9 ↓
Lo Low (pH 4.5-6) 3.93 14.88 -41.77 4 9 1 126 475.573 9 ↓

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 20 0.31 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 1μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 19.9526231 0.31 Binding ≤ 10μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 156 0.27 Functional ≤ 10μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 18 0.31 Functional ≤ 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.