UCSF

ZINC40972456

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 25 Yes

Popular Name: 3-[[4-amino-5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)pyrimidin-2-yl]amino]propan-1-ol 3-[[4-amino-5-(5-iodo-2-isopropy…

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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) 3.79 5.4 -8.31 4 7 0 103 458.3 8 ↓
Lo Low (pH 4.5-6) 3.79 5.78 -33.92 5 7 1 104 459.308 8 ↓

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 63 0.40 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 63.0957344 0.40 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 15.8489319 0.44 Functional ≤ 10μM

Rings

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

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