UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-isobutyl-7,8-dimethyl-N-(4-pyridylmethyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine 9-isobutyl-7,8-dimethyl-N-(4-pyr…

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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) 2.43 -0.24 -9.13 1 5 0 55 309.417 5 ↓
Lo Low (pH 4.5-6) 2.43 -0.12 -40.59 2 5 1 56 310.425 5 ↓

Analogs

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Popular Name: 7-isobutyl-8,9-dimethyl-3-(4-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-2-imine 7-isobutyl-8,9-dimethyl-3-(4-pyr…

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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) -1.22 11.27 -34.15 2 5 1 61 310.425 4 ↓
Lo Low (pH 4.5-6) -1.22 11.8 -89.92 3 5 2 62 311.433 4 ↓

Analogs

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Popular Name: 8,9-dimethyl-3-(2-pyridylmethyl)-7-(3-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-2-i 8,9-dimethyl-3-(2-pyridylmethyl)…

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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 11.58 -31.68 2 6 1 74 345.43 4 ↓
Lo Low (pH 4.5-6) 0.42 0.19 -76.96 3 6 2 75 346.438 4 ↓
Lo Low (pH 4.5-6) 0.42 0.49 -156.29 4 6 3 76 347.446 4 ↓

Analogs

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Popular Name: 7,8-dimethyl-9-(3-pyridyl)-N-(4-pyridylmethyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amin 7,8-dimethyl-9-(3-pyridyl)-N-(4-…

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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) 1.72 -0.92 -11.08 1 6 0 68 330.395 4 ↓
Lo Low (pH 4.5-6) 1.72 -0.81 -43.92 2 6 1 69 331.403 4 ↓
Lo Low (pH 4.5-6) 1.72 -0.81 -41.75 2 6 1 69 331.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-butyl-8,9-dimethyl-3-(4-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-2-imine 7-butyl-8,9-dimethyl-3-(4-pyridy…

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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) -0.91 11.76 -34.66 2 5 1 61 310.425 5 ↓
Lo Low (pH 4.5-6) -0.91 12.21 -89.93 3 5 2 62 311.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(2-dimethylaminoethyl)-7,8-dimethyl-N-(4-pyridylmethyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tet 9-(2-dimethylaminoethyl)-7,8-dim…

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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) 1.34 -0.02 -43.32 2 6 1 60 325.44 6 ↓
Lo Low (pH 4.5-6) 1.34 0.09 -81.99 3 6 2 61 326.448 6 ↓

Analogs

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Popular Name: 3-butyl-8,9-dimethyl-7-(2-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-2-imine 3-butyl-8,9-dimethyl-7-(2-pyridy…

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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) -0.79 11.66 -29.32 2 5 1 61 310.425 5 ↓
Lo Low (pH 4.5-6) 1.50 1.05 -75.8 3 5 2 62 311.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-8,9-dimethyl-7-(2-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine N-butyl-8,9-dimethyl-7-(2-pyridy…

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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) 3.06 -0.52 -13.34 1 5 0 55 309.417 6 ↓
Lo Low (pH 4.5-6) 3.06 -0.21 -32.6 2 5 1 56 310.425 6 ↓

Analogs

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Popular Name: 2-[2-imino-8,9-dimethyl-3-(4-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-7-yl]ethanol 2-[2-imino-8,9-dimethyl-3-(4-pyr…

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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) -2.97 6.85 -36.91 3 6 1 81 298.37 4 ↓
Lo Low (pH 4.5-6) -2.97 7.31 -92.57 4 6 2 82 299.378 4 ↓

Analogs

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Popular Name: N-[7,8-dimethyl-9-(2-pyridylmethyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]-N',N'-dimet N-[7,8-dimethyl-9-(2-pyridylmeth…

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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) 1.92 -0.07 -46.96 2 6 1 60 339.467 7 ↓
Lo Low (pH 4.5-6) 1.92 0.24 -76.29 3 6 2 61 340.475 7 ↓

Analogs

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Popular Name: 3-[2-imino-8,9-dimethyl-3-(2-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-7-yl]propan- 3-[2-imino-8,9-dimethyl-3-(2-pyr…

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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) -2.58 7.79 -30.91 3 6 1 81 312.397 5 ↓
Lo Low (pH 4.5-6) -2.58 8.15 -95.53 4 6 2 82 313.405 5 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide N-(2-dimethylaminoethyl)-3-[2-(3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 38 0.29 Binding ≤ 1μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 38 0.29 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) 3.25 12.6 -56.17 3 10 1 104 491.572 10 ↓
Hi High (pH 8-9.5) 3.25 10.13 -19.12 2 10 0 103 490.564 10 ↓

Analogs

38429336
38429336

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Popular Name: 1-[5-(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxy-phenyl]-3-(2,4-dichlorophen 1-[5-(4-amino-7-isopropyl-pyrrol…

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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) 4.82 10.7 -14.16 4 9 0 124 513.385 6 ↓

Analogs

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Popular Name: 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylic 4-chloro-1H-pyrrolo[2,3-d]pyrimi…

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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) 1.03 4 -56.28 1 5 -1 82 196.573 1 ↓

Analogs

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Popular Name: (2R)-2-[(3-methoxyphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine (2R)-2-[(3-methoxyphenyl)methyl]…

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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) 2.45 8.39 -11.26 1 6 0 63 324.384 4 ↓
Lo Low (pH 4.5-6) 2.45 8.86 -36.71 2 6 1 65 325.392 4 ↓

Analogs

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Popular Name: (2S)-2-[(3-methoxyphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine (2S)-2-[(3-methoxyphenyl)methyl]…

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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) 2.45 8.39 -11.4 1 6 0 63 324.384 4 ↓
Lo Low (pH 4.5-6) 2.45 8.86 -35.63 2 6 1 65 325.392 4 ↓

Analogs

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Popular Name: (3R)-3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic (3R)-3-[(3-chlorophenyl)methyl]-…

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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) 2.96 11.92 -56.05 1 6 -1 85 369.832 4 ↓
Lo Low (pH 4.5-6) 2.96 9.94 -10.68 2 6 0 82 370.84 4 ↓

Analogs

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Popular Name: (3S)-3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic (3S)-3-[(3-chlorophenyl)methyl]-…

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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) 2.96 12.23 -55.07 1 6 -1 85 369.832 4 ↓
Lo Low (pH 4.5-6) 2.96 10.43 -14.11 2 6 0 82 370.84 4 ↓

Analogs

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Popular Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]methanone (4-methoxy-3,5-dimethyl-phenyl)-…

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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) 3.51 10.99 -11.32 1 6 0 71 364.449 4 ↓
Lo Low (pH 4.5-6) 3.51 11.46 -36.38 2 6 1 72 365.457 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]methanone (4-methoxy-3,5-dimethyl-phenyl)-…

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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) 3.51 11 -11.45 1 6 0 71 364.449 4 ↓
Lo Low (pH 4.5-6) 3.51 11.47 -36.18 2 6 1 72 365.457 4 ↓

Analogs

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Popular Name: [(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]-[3-(trifluoromethyl)phenyl]methanone [(3R)-1-(7H-pyrrolo[2,3-d]pyrimi…

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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) 3.57 11.24 -12.66 1 5 0 62 374.366 4 ↓
Lo Low (pH 4.5-6) 3.57 11.71 -38.41 2 5 1 63 375.374 4 ↓

Analogs

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Popular Name: [(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]-[3-(trifluoromethyl)phenyl]methanone [(3S)-1-(7H-pyrrolo[2,3-d]pyrimi…

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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) 3.57 11.25 -12.49 1 5 0 62 374.366 4 ↓
Lo Low (pH 4.5-6) 3.57 11.72 -38.52 2 5 1 63 375.374 4 ↓

Analogs

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Popular Name: (3-isopropoxyphenyl)-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]methanone (3-isopropoxyphenyl)-[(3R)-1-(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) 3.47 11.2 -13.31 1 6 0 71 364.449 5 ↓
Lo Low (pH 4.5-6) 3.47 11.61 -37.81 2 6 1 72 365.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropoxyphenyl)-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]methanone (3-isopropoxyphenyl)-[(3S)-1-(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) 3.47 11.2 -13.02 1 6 0 71 364.449 5 ↓
Lo Low (pH 4.5-6) 3.47 11.61 -37.82 2 6 1 72 365.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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]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

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzenesulfonamide 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 600 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 600 0.35 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 600 0.35 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) 1.97 6.41 -15.43 2 7 0 91 357.439 4 ↓
Lo Low (pH 4.5-6) 1.97 6.88 -39.42 3 7 1 92 358.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzenesulfonamide 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) 1.97 6.46 -15.03 2 7 0 91 357.439 4 ↓
Lo Low (pH 4.5-6) 1.97 6.93 -39.18 3 7 1 92 358.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 2400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2400 0.34 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) 2.46 10.08 -50.32 3 5 1 61 308.409 4 ↓
Hi High (pH 8-9.5) 2.46 8.89 -8.65 2 5 0 57 307.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.46 10.1 -50.25 3 5 1 61 308.409 4 ↓
Hi High (pH 8-9.5) 2.46 8.93 -9.66 2 5 0 57 307.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-benzam 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 38 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 38 0.38 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 38 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) 1.71 6.81 -73.22 5 7 1 102 369.424 4 ↓
Hi High (pH 8-9.5) 1.71 6.55 -16.52 4 7 0 100 368.416 4 ↓
Lo Low (pH 4.5-6) 1.71 7.28 -113.18 6 7 2 103 370.432 4 ↓

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]-3-fluoro-benzam 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 38 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 38 0.38 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 38 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) 1.71 6.74 -65.46 5 7 1 102 369.424 4 ↓
Hi High (pH 8-9.5) 1.71 6.49 -18.12 4 7 0 100 368.416 4 ↓
Lo Low (pH 4.5-6) 1.71 7.21 -109.24 6 7 2 103 370.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluoro-benzam 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 3 0.44 Binding ≤ 10μM
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 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 7.4 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7.4 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) 1.74 6.81 -70.3 5 7 1 102 369.424 4 ↓
Hi High (pH 8-9.5) 1.74 6.55 -14.36 4 7 0 100 368.416 4 ↓
Lo Low (pH 4.5-6) 1.74 7.28 -110.64 6 7 2 103 370.432 4 ↓

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]-4-fluoro-benzam 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 7 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 7.4 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7.4 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) 1.74 6.75 -63 5 7 1 102 369.424 4 ↓
Hi High (pH 8-9.5) 1.74 6.49 -15.73 4 7 0 100 368.416 4 ↓
Lo Low (pH 4.5-6) 1.74 7.21 -106.78 6 7 2 103 370.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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]-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

21289021
21289021

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic (2R)-2-[[4-[(2,4-diamino-7H-pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.30 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.33 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 38 0.34 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 515 0.28 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 46 0.33 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 22 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 210 0.30 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 38 0.34 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 44 0.33 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 44 0.33 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 210 0.30 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 38 0.34 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 46 0.33 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 12.8 0.36 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 22 0.35 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) -2.10 6.64 -128.34 8 12 -1 216 426.413 9 ↓
Hi High (pH 8-9.5) -2.10 6.22 -120.56 7 12 -2 215 425.405 9 ↓
Lo Low (pH 4.5-6) -2.10 4.73 -81.56 9 12 0 213 427.421 9 ↓

Analogs

36152344
36152344
36488997
36488997
27415591
27415591

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyri 4-amino-7-[(2S,3R,4R,5S)-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 20 0.49 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 30 0.48 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 3 0.54 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 25 0.48 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 470 0.40 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3200 0.35 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 400 0.41 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 6700 0.33 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1900 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 20 0.49 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 20 0.49 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 193 0.43 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 130 0.44 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 3.7 0.54 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 30 0.48 Functional ≤ 10μM
Z50527 Z50527 Human Herpesvirus 3 3 0.54 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 25 0.48 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1900 0.36 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3200 0.35 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) -2.21 -4.14 -15.63 6 9 0 150 311.273 3 ↓

Analogs

36488997
36488997
36152339
36152339

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-7-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyri 4-amino-7-[(2R,3R,4R,5S)-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 20 0.49 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 30 0.48 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 3 0.54 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 25 0.48 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 470 0.40 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3200 0.35 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 400 0.41 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 6700 0.33 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1900 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 20 0.49 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 20 0.49 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 193 0.43 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 130 0.44 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 3.7 0.54 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 30 0.48 Functional ≤ 10μM
Z50527 Z50527 Human Herpesvirus 3 3 0.54 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 25 0.48 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1900 0.36 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3200 0.35 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) -2.21 -4.34 -15.35 6 9 0 150 311.273 3 ↓

Analogs

36152355
36152355
27416883
27416883

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyri 4-amino-7-[(2S,3R,4R,5S)-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 70 0.46 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 220 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8700 0.32 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5000 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2000 0.36 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 3100 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 70 0.46 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 70 0.46 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2000 0.36 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 3100 0.35 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 8700 0.32 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 220 0.42 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3000 0.35 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 5000 0.34 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) -1.23 -1.88 -18.48 6 8 0 132 327.341 3 ↓

Analogs

36152349
36152349

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-7-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyri 4-amino-7-[(2R,3R,4R,5S)-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 70 0.46 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 220 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8700 0.32 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5000 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2000 0.36 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 3100 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 70 0.46 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 70 0.46 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2000 0.36 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 3100 0.35 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 8700 0.32 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 220 0.42 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3000 0.35 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 5000 0.34 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) -1.23 -2.09 -16.47 6 8 0 132 327.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-amino-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-benzonitrile 2-(4-amino-5,6-dimethyl-pyrrolo[…

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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) 2.13 9.22 -15.7 2 5 0 81 281.294 1 ↓
Mid Mid (pH 6-8) 2.13 9.69 -33.76 3 5 1 82 282.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(1,1-dioxothian-4-yl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-(1,1-dioxothian-4-yl)-5,6-dime…

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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) 0.62 4.53 -18.94 2 6 0 91 294.38 1 ↓
Lo Low (pH 4.5-6) 0.62 4.97 -38.5 3 6 1 92 295.388 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(1,1-dioxothian-4-yl)-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-(1,1-dioxothian-4-yl)-2,5,6-tr…

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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) 0.70 4.5 -19.33 2 6 0 91 308.407 1 ↓
Lo Low (pH 4.5-6) 0.70 4.88 -35.46 3 6 1 92 309.415 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-dimethylaminophenyl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-(4-dimethylaminophenyl)-5,6-di…

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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) 2.20 8.92 -10.45 2 5 0 60 281.363 2 ↓
Mid Mid (pH 6-8) 2.20 9.39 -25.77 3 5 1 61 282.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-bromo-2-fluoro-phenyl)-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-(5-bromo-2-fluoro-phenyl)-2,5,…

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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) 3.51 9.35 -11.15 2 4 0 57 349.207 1 ↓
Mid Mid (pH 6-8) 3.51 9.77 -23.8 3 4 1 58 350.215 1 ↓

Parameters Provided:

ring.id = 7073
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 = 7073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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