UCSF

ZINC13555417

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 15 No

Popular Name: 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1,3,2]DIOXAPHOSPHEPINO[5,6-C]PYRIDIN-9-OL-3-OXIDE 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1…

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CAS Number: 14141-47-0

Other Names:

MFCD06798359

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) -0.44 0.72 -61.54 2 6 0 93 231.144 0 ↓
Hi High (pH 8-9.5) -0.44 1.07 -102.1 0 6 -2 95 229.128 0 ↓
Mid Mid (pH 6-8) -0.44 0.32 -48.54 1 6 -1 92 230.136 0 ↓
Mid Mid (pH 6-8) -0.44 1.48 -72.76 1 6 -1 96 230.136 0 ↓

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 5900 0.49 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX1_RAT P47824 P2X Purinoceptor 1, Rat 5900 0.49 Binding ≤ 10μM
P2RX1_RAT P47824 P2X Purinoceptor 1, Rat 5900 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Elevation of cytosolic Ca2+ levels
Platelet homeostasis

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

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