UCSF

ZINC34809174

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2009 21 Yes

Popular Name: 5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)pyrimidine-2,4-diamine 5-(5-iodo-2-isopropyl-4-methoxy-…

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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) 3.36 6.02 -6.91 4 6 0 96 400.22 4 ↓
Lo Low (pH 4.5-6) 3.36 6.51 -32.33 5 6 1 98 401.228 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 79 0.47 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 25 0.51 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 10 0.53 Functional ≤ 10μM

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

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