UCSF
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Analogs

3950170
3950170

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.18 Binding ≤ 10μM
PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 6000 0.18 Binding ≤ 10μM
PDE7A_RAT O08593 Phosphodiesterase 7A, Rat 6000 0.18 Binding ≤ 10μM
PDE7B_HUMAN Q9NP56 Phosphodiesterase 7B, Human 6000 0.18 Binding ≤ 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) 3.01 13.99 -114.38 4 12 2 129 571.704 11 ↓
Hi High (pH 8-9.5) 3.01 12.69 -40.53 3 12 1 124 570.696 11 ↓

Analogs

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Popular Name: 4-chloro-7-(2-fluoro-4-methylsulfonyl-phenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine 4-chloro-7-(2-fluoro-4-methylsul…

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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) 1.88 6.21 -15.01 0 5 0 63 327.768 2 ↓

Analogs

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Popular Name: CH5132799 CH5132799

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.37 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 56 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1600 0.31 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 5300 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 200 0.36 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 120 0.37 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 56 0.39 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) 0.30 5.16 -16.72 2 10 0 127 377.43 3 ↓

Analogs

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Popular Name: 3-[7-(3H-benzimidazol-5-yl)-2-morpholino-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol 3-[7-(3H-benzimidazol-5-yl)-2-mo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 77 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 77 0.32 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 77 0.32 Binding ≤ 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) 3.57 10.91 -35.39 3 8 1 92 415.477 3 ↓
Mid Mid (pH 6-8) 3.57 10.62 -17.21 2 8 0 90 414.469 3 ↓
Lo Low (pH 4.5-6) 3.57 11.39 -79.88 4 8 2 93 416.485 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-[2-[(5S)-2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl-methyl-amino]benzo (2S)-2-[[4-[2-[(5S)-2,4-diamino-…

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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) -1.86 7.95 -126.76 7 12 -1 204 456.483 10 ↓
Lo Low (pH 4.5-6) -1.86 5.98 -78.75 8 12 0 201 457.491 10 ↓

Analogs

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Popular Name: (2S)-2-[[4-[2-[(5R)-2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl-methyl-amino]benzo (2S)-2-[[4-[2-[(5R)-2,4-diamino-…

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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) -1.86 7.99 -128.11 7 12 -1 204 456.483 10 ↓
Lo Low (pH 4.5-6) -1.86 6.02 -79.46 8 12 0 201 457.491 10 ↓

Analogs

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Popular Name: (2S)-2-[[4-[2-[(5S)-2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethylamino]benzoyl]amino (2S)-2-[[4-[2-[(5S)-2,4-diamino-…

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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) -2.11 6.2 -128.17 8 12 -1 212 442.456 10 ↓
Lo Low (pH 4.5-6) -2.11 4.22 -81.62 9 12 0 210 443.464 10 ↓

Analogs

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Popular Name: (2S)-2-[[4-[2-[(5R)-2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethylamino]benzoyl]amino (2S)-2-[[4-[2-[(5R)-2,4-diamino-…

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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) -2.11 6.2 -128.12 8 12 -1 212 442.456 10 ↓
Lo Low (pH 4.5-6) -2.11 4.22 -82.07 9 12 0 210 443.464 10 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(1S)-3-[(5R)-2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-methyl-propyl]be (2S)-2-[[4-[(1S)-3-[(5R)-2,4-dia…

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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) -0.72 9.17 -125.05 7 11 -1 200 455.495 10 ↓
Mid Mid (pH 6-8) -0.72 8.71 -118.9 6 11 -2 199 454.487 10 ↓
Lo Low (pH 4.5-6) -0.72 7.19 -76.71 8 11 0 198 456.503 10 ↓

Parameters Provided:

ring.id = 89713
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 = 89713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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