UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3S)-3-amino-1-(5-methyl-7H-…

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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) 0.98 5.1 -65.28 5 7 1 102 317.417 4 ↓
Hi High (pH 8-9.5) 0.98 4.85 -13.52 4 7 0 100 316.409 4 ↓
Lo Low (pH 4.5-6) 0.98 5.57 -104.07 6 7 2 103 318.425 4 ↓

Analogs

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Popular Name: N-[[(3R)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3R)-3-amino-1-(5-methyl-7H-…

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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) 0.98 5.05 -57.61 5 7 1 102 317.417 4 ↓
Hi High (pH 8-9.5) 0.98 4.79 -14.85 4 7 0 100 316.409 4 ↓
Lo Low (pH 4.5-6) 0.98 5.52 -100 6 7 2 103 318.425 4 ↓

Analogs

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Popular Name: N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]acetamide N-[[(3S)-3-amino-1-(5-methyl-7H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 765 0.41 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 765 0.41 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) -0.10 3.63 -64.62 5 7 1 102 289.363 3 ↓
Hi High (pH 8-9.5) -0.10 3.37 -14.25 4 7 0 100 288.355 3 ↓
Lo Low (pH 4.5-6) -0.10 4.09 -102.94 6 7 2 103 290.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]acetamide N-[[(3R)-3-amino-1-(5-methyl-7H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 765 0.41 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 765 0.41 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) -0.10 3.57 -57.15 5 7 1 102 289.363 3 ↓
Hi High (pH 8-9.5) -0.10 3.31 -15.53 4 7 0 100 288.355 3 ↓
Lo Low (pH 4.5-6) -0.10 4.04 -99.06 6 7 2 103 290.371 3 ↓

Analogs

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Popular Name: N-[(3S)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanesulfonamide N-[(3S)-1-(5-methyl-7H-pyrrolo[2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 4000 0.38 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) 0.43 3.21 -17.32 2 7 0 91 295.368 3 ↓
Lo Low (pH 4.5-6) 0.43 3.68 -41.36 3 7 1 92 296.376 3 ↓

Analogs

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Popular Name: N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanesulfonamide N-[(3R)-1-(5-methyl-7H-pyrrolo[2…

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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) 0.43 3.22 -17.42 2 7 0 91 295.368 3 ↓
Lo Low (pH 4.5-6) 0.43 3.69 -40.91 3 7 1 92 296.376 3 ↓

Analogs

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Popular Name: N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoro N-[[(3S)-3-amino-1-(5-methyl-7H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 61 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 61 0.42 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) 0.79 4.01 -64.45 5 7 1 102 343.333 4 ↓
Mid Mid (pH 6-8) 0.79 3.77 -11.56 4 7 0 100 342.325 4 ↓
Lo Low (pH 4.5-6) 0.79 4.48 -104.7 6 7 2 103 344.341 4 ↓

Analogs

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Popular Name: N-[[(3R)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoro N-[[(3R)-3-amino-1-(5-methyl-7H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 61 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 61 0.42 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) 0.79 3.97 -58.26 5 7 1 102 343.333 4 ↓
Mid Mid (pH 6-8) 0.79 3.7 -12.34 4 7 0 100 342.325 4 ↓
Lo Low (pH 4.5-6) 0.79 4.44 -101.39 6 7 2 103 344.341 4 ↓

Analogs

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Popular Name: 4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine 4-[(2S,5R)-2,5-dimethylpyrrolidi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 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) 1.84 7.7 -9.17 1 4 0 45 216.288 1 ↓
Lo Low (pH 4.5-6) 1.84 8.17 -27.93 2 4 1 46 217.296 1 ↓

Analogs

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Popular Name: 4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine 4-[(2S,5S)-2,5-dimethylpyrrolidi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 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) 1.84 7.34 -8.98 1 4 0 45 216.288 1 ↓
Lo Low (pH 4.5-6) 1.84 7.8 -30.01 2 4 1 46 217.296 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine 4-[(2R,5R)-2,5-dimethylpyrrolidi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 270 0.57 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) 1.84 7.26 -8.96 1 4 0 45 216.288 1 ↓
Lo Low (pH 4.5-6) 1.84 7.73 -30.03 2 4 1 46 217.296 1 ↓

Analogs

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Popular Name: (3R)-1-[(4aR)-4aH-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(4aR)-4aH-pyrrolo[2,3-d]…

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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) 1.68 8.33 -41.63 2 5 1 49 260.365 4 ↓
Mid Mid (pH 6-8) 1.21 8.57 -109.95 2 5 2 46 261.373 4 ↓
Mid Mid (pH 6-8) 1.68 6.23 -8.96 1 5 0 48 259.357 4 ↓

Analogs

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Popular Name: (3S)-1-[(4aR)-4aH-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(4aR)-4aH-pyrrolo[2,3-d]…

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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) 1.68 8.31 -41.45 2 5 1 49 260.365 4 ↓
Mid Mid (pH 6-8) 1.21 8.46 -110.29 2 5 2 46 261.373 4 ↓
Mid Mid (pH 6-8) 1.68 6.27 -9.2 1 5 0 48 259.357 4 ↓

Parameters Provided:

ring.id = 38860
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 = 38860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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