UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-isopropyl-5-(4-propylphenoxy)pyrimidin-4-yl]methanol [2-isopropyl-5-(4-propylphenoxy)…

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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) 3.94 6.01 -7.09 1 4 0 55 286.375 6 ↓

Analogs

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Popular Name: 4-(chloromethyl)-2-isopropyl-5-(4-propylphenoxy)pyrimidine 4-(chloromethyl)-2-isopropyl-5-(…

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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) 5.18 9.95 -4.57 0 3 0 35 304.821 6 ↓

Analogs

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Popular Name: [2-isopropyl-5-(4-propylphenoxy)pyrimidin-4-yl]methanamine [2-isopropyl-5-(4-propylphenoxy)…

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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 6.31 -4.76 2 4 0 61 285.391 6 ↓
Mid Mid (pH 6-8) 3.79 6.72 -42.07 3 4 1 63 286.399 6 ↓

Analogs

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Popular Name: 5-(2,3-difluorophenoxy)-2-isopropyl-pyrimidine-4-carboxylic 5-(2,3-difluorophenoxy)-2-isopro…

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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) 3.10 7.97 -58.63 0 5 -1 75 293.249 4 ↓

Analogs

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Popular Name: [5-(2,3-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]methanol [5-(2,3-difluorophenoxy)-2-isopr…

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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) 2.87 4 -12.09 1 4 0 55 280.274 4 ↓

Analogs

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Popular Name: 4-(chloromethyl)-5-(2,3-difluorophenoxy)-2-isopropyl-pyrimidine 4-(chloromethyl)-5-(2,3-difluoro…

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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) 4.10 7.95 -9.57 0 3 0 35 298.72 4 ↓

Analogs

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Popular Name: 1-[5-(2,3-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]-N-methyl-methanamine 1-[5-(2,3-difluorophenoxy)-2-iso…

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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) 3.09 5.14 -8.64 1 4 0 47 293.317 5 ↓
Mid Mid (pH 6-8) 3.09 6.58 -38.31 2 4 1 52 294.325 5 ↓

Analogs

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Popular Name: [5-(2,3-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]methanamine [5-(2,3-difluorophenoxy)-2-isopr…

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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) 2.71 4.3 -9.03 2 4 0 61 279.29 4 ↓
Mid Mid (pH 6-8) 2.71 4.71 -43.65 3 4 1 63 280.298 4 ↓

Analogs

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Popular Name: 5-(3,5-difluorophenoxy)-2-isopropyl-pyrimidine-4-carboxylic 5-(3,5-difluorophenoxy)-2-isopro…

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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) 3.12 7.98 -49.31 0 5 -1 75 293.249 4 ↓

Analogs

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Popular Name: [5-(3,5-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]methanol [5-(3,5-difluorophenoxy)-2-isopr…

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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) 2.89 4.01 -6.33 1 4 0 55 280.274 4 ↓

Analogs

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Popular Name: 4-(chloromethyl)-5-(3,5-difluorophenoxy)-2-isopropyl-pyrimidine 4-(chloromethyl)-5-(3,5-difluoro…

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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) 4.13 7.95 -4.25 0 3 0 35 298.72 4 ↓

Analogs

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Popular Name: [5-(3,5-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]methanamine [5-(3,5-difluorophenoxy)-2-isopr…

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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) 2.73 4.31 -4.48 2 4 0 61 279.29 4 ↓
Mid Mid (pH 6-8) 2.73 4.71 -45.75 3 4 1 63 280.298 4 ↓

Analogs

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Popular Name: 1-[5-(3,5-difluorophenoxy)-2-isopropyl-pyrimidin-4-yl]-N-methyl-methanamine 1-[5-(3,5-difluorophenoxy)-2-iso…

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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) 3.11 5.14 -4.14 1 4 0 47 293.317 5 ↓
Mid Mid (pH 6-8) 3.11 6.58 -40.07 2 4 1 52 294.325 5 ↓

Analogs

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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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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

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 ↓

Analogs

40952937
40952937

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

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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 16 0.44 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.42 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 31.6227766 0.42 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 10 0.45 Functional ≤ 10μM

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) 3.85 5.53 -8.15 4 7 0 103 458.3 7 ↓
Lo Low (pH 4.5-6) 3.85 5.88 -31.2 5 7 1 104 459.308 7 ↓

Analogs

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Popular Name: 5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)-N2-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine 5-(5-iodo-2-isopropyl-4-methoxy-…

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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 200 0.36 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 199.526231 0.36 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 79.4328235 0.38 Functional ≤ 10μM

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) 5.08 8.4 -6.58 3 6 0 82 482.244 7 ↓

Analogs

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Popular Name: [2-isopropyl-5-[3-(methoxymethyl)phenoxy]pyrimidin-4-yl]methanol [2-isopropyl-5-[3-(methoxymethyl…

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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) 2.56 3.59 -8.55 1 5 0 64 288.347 6 ↓

Analogs

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Popular Name: 4-(chloromethyl)-2-isopropyl-5-[3-(methoxymethyl)phenoxy]pyrimidine 4-(chloromethyl)-2-isopropyl-5-[…

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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) 3.80 7.54 -6.13 0 4 0 44 306.793 6 ↓

Analogs

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Popular Name: [2-isopropyl-5-[3-(methoxymethyl)phenoxy]pyrimidin-4-yl]methanamine [2-isopropyl-5-[3-(methoxymethyl…

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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) 2.41 3.89 -6.31 2 5 0 70 287.363 6 ↓
Mid Mid (pH 6-8) 2.41 4.3 -43.81 3 5 1 72 288.371 6 ↓

Parameters Provided:

ring.id = 44353
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 44353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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