UCSF

ZINC18247107

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2008 32 No

Popular Name: PPADStetrasodiumsalt PPADStetrasodiumsalt

Find On: PubMed — Wikipedia — Google

CAS Numbers: 149017-66-3 , 149017-66-3; 192575-19-2

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) -4.31 -3.32 -290.48 1 15 -4 262 507.351 8 ↓
Hi High (pH 8-9.5) -4.31 -2.32 -388.42 0 15 -5 265 506.343 8 ↓
Mid Mid (pH 6-8) -4.31 -4.47 -174.22 2 15 -3 259 508.359 8 ↓
Lo Low (pH 4.5-6) -4.96 -2.47 -164.98 3 15 -3 258 508.359 8 ↓
Lo Low (pH 4.5-6) -4.94 -2.28 -161.05 2 15 -3 255 508.359 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.31 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.24 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.25 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX1_RAT P47824 P2X Purinoceptor 1, Rat 99 0.31 Functional ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1600 0.25 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 1700 0.25 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 240 0.29 Functional ≤ 10μM
P2RX4_HUMAN Q99571 P2X Purinoceptor 4, Human 10000 0.22 Functional ≤ 10μM
P2RX4_RAT P51577 P2X Purinoceptor 4, Rat 2600 0.24 Functional ≤ 10μM
P2RX5_RAT P51578 P2X Purinoceptor 5, Rat 2600 0.24 Functional ≤ 10μM
P2RX6_RAT P51579 P2X Purinoceptor 6, Rat 2000 0.25 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 1000 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 1
Elevation of cytosolic Ca2+ levels
G alpha (q) signalling events
P2Y receptors
Platelet homeostasis

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

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