UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3959
3959

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Popular Name: BW-301U BW-301U

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 38 0.43 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 1 0.53 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.43 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2 0.51 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 20 0.45 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 68 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 21 0.45 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 55 0.42 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 48 0.43 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 30 0.44 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 24 0.44 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 230 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 260 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 1μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 1μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 1μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 10μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 10μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 10μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 10μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 24 0.44 Functional ≤ 10μM
Z80815 Z80815 D54 Cell Line 230 0.39 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 68 0.42 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 260 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 21 0.45 Functional ≤ 10μM
Z50339 Z50339 Pneumocystis Carinii 0.1 0.58 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 0.1 0.58 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 55 0.42 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 48 0.43 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 30 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) 2.41 -3.63 -16.02 4 7 0 109 325.372 4 ↓
Mid Mid (pH 6-8) 2.41 -3.41 -41.04 5 7 1 110 326.38 4 ↓
Mid Mid (pH 6-8) 2.41 -3.4 -28.87 5 7 1 110 326.38 4 ↓

Analogs

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Popular Name: (3S)-3-[1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridyl]-4-hydroxy-4-piperidyl (3S)-3-[1-[5-[4-amino-5-(3-bromo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 50.2 0.28 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 50.2 0.28 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) 3.06 10.99 -18.52 3 9 0 127 561.44 4 ↓

Analogs

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Popular Name: 3-[[4-[(2,4-diaminopyrido[5,6-e]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic 3-[[4-[(2,4-diaminopyrido[5,6-e]…

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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) -0.50 4.48 -122.82 6 12 -2 212 437.416 9 ↓

Analogs

17022483
17022483

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Popular Name: (2S)-2-[[4-[(2,4-diaminopyrido[5,6-e]pyrimidin-6-yl)methylamino]benzoyl]amino]hexanedioic (2S)-2-[[4-[(2,4-diaminopyrido[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) -1.45 5.24 -122.47 6 12 -2 212 451.443 10 ↓

Analogs

39386676
39386676

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Popular Name: 2,4-diaminopyrido[2,3-d]pyrimidine-6-carbonitrile 2,4-diaminopyrido[2,3-d]pyrimidi…

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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) -0.22 2.46 -12.58 4 6 0 115 186.178 0 ↓
Mid Mid (pH 6-8) -0.22 2.78 -33.87 5 6 1 116 187.186 0 ↓
Mid Mid (pH 6-8) -0.22 -2.95 -38 5 6 1 116 187.186 0 ↓

Analogs

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Popular Name: 4-methyl-2-(trichloromethyl)pyrido[3,2-e]pyrimidin-5-ol 4-methyl-2-(trichloromethyl)pyri…

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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) 2.49 4.4 -30.93 0 4 -1 62 277.518 1 ↓
Lo Low (pH 4.5-6) 2.04 5.67 -10.02 1 4 0 59 278.526 1 ↓

Analogs

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Popular Name: 2-(3-pyridylamino)-8H-pyrido[2,3-d]pyrimidin-7-one 2-(3-pyridylamino)-8H-pyrido[2,3…

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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) 2.00 3.15 -53.24 1 6 -1 87 238.23 2 ↓
Mid Mid (pH 6-8) 1.54 5.23 -13.59 2 6 0 84 239.238 2 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-2-morpholino-3H-pyrido[3,2-e]pyrimidin-4-one 5-(4-chlorophenyl)-2-morpholino-…

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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) 3.75 7.19 -43.88 0 6 -1 74 341.778 2 ↓

Analogs

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Popular Name: AZD8055 AZD8055

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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 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.37 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.37 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) 3.39 9.2 -16.08 1 9 0 93 465.554 5 ↓

Analogs

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Popular Name: N-(4-acetamidophenyl)-2-[(5,7-dimethyl-4-oxo-1H-pyrido[3,2-e]pyrimidin-2-yl)sulfanyl]acetamide N-(4-acetamidophenyl)-2-[(5,7-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) 2.86 3.59 -56.87 2 8 -1 120 396.452 5 ↓

Analogs

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Popular Name: 2-[(5,7-dimethyl-4-oxo-1H-pyrido[3,2-e]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide 2-[(5,7-dimethyl-4-oxo-1H-pyrido…

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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) 3.69 3.97 -48.76 1 7 -1 100 369.426 5 ↓

Analogs

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Popular Name: Ethyl 5-hydroxy-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-2-(methylthio)-7…

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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) 2.08 0.61 -117.61 0 7 -2 111 279.277 4 ↓
Mid Mid (pH 6-8) 1.62 4.57 -42.81 1 7 -1 108 280.285 4 ↓

Analogs

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Popular Name: methyl 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) 2.76 5.12 -55.36 0 8 -1 114 345.36 5 ↓
Lo Low (pH 4.5-6) 2.30 6.82 -17.75 1 8 0 111 346.368 5 ↓

Analogs

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Popular Name: methyl 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) 1.89 2.72 -56.06 0 9 -1 127 346.348 5 ↓
Lo Low (pH 4.5-6) 1.44 4.41 -17.84 1 9 0 124 347.356 5 ↓

Analogs

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Popular Name: methyl 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) 1.32 1.94 -54.45 1 8 -1 117 321.338 5 ↓
Lo Low (pH 4.5-6) 0.87 3.65 -18.37 2 8 0 114 322.346 5 ↓

Analogs

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Popular Name: methyl 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) 1.13 3.94 -54.08 0 8 -1 108 335.365 5 ↓
Lo Low (pH 4.5-6) 0.67 5.64 -17.81 1 8 0 105 336.373 5 ↓

Analogs

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Popular Name: methyl 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) 2.19 5.21 -56.21 0 8 -1 106 344.376 5 ↓
Lo Low (pH 4.5-6) 1.73 6.9 -17.97 1 8 0 103 345.384 5 ↓

Analogs

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Popular Name: methyl 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) 4.94 9.6 -54.79 0 7 -1 105 424.502 6 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl- 1-[(2S,6R)-2,6-dimethyl-1-piperi…

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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) 3.75 5.83 -47.38 0 6 -1 82 359.475 3 ↓
Mid Mid (pH 6-8) 3.29 7.59 -10.91 1 6 0 79 360.483 3 ↓

Analogs

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Popular Name: 1-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl- 1-[(2S,6S)-2,6-dimethyl-1-piperi…

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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) 3.75 6.17 -47.6 0 6 -1 82 359.475 3 ↓
Mid Mid (pH 6-8) 3.29 7.93 -10.77 1 6 0 79 360.483 3 ↓

Analogs

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Popular Name: 1-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl- 1-[(2R,6R)-2,6-dimethyl-1-piperi…

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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) 3.75 6.17 -47.56 0 6 -1 82 359.475 3 ↓
Mid Mid (pH 6-8) 3.29 7.93 -10.81 1 6 0 79 360.483 3 ↓

Analogs

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Popular Name: 2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide 2-(4-hydroxy-5,7-dimethyl-pyrido…

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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) 3.90 5.65 -47.74 1 6 -1 91 367.454 5 ↓
Mid Mid (pH 6-8) 3.44 7.41 -12.57 2 6 0 88 368.462 5 ↓

Analogs

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Popular Name: 2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide 2-(4-hydroxy-5,7-dimethyl-pyrido…

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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) 3.90 5.65 -47.8 1 6 -1 91 367.454 5 ↓
Mid Mid (pH 6-8) 3.44 7.41 -12.58 2 6 0 88 368.462 5 ↓

Analogs

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Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl-acetamide N-[(1S)-1,2-dimethylpropyl]-2-(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) 3.39 4.11 -47.67 1 6 -1 91 333.437 5 ↓
Mid Mid (pH 6-8) 2.94 5.87 -12.08 2 6 0 88 334.445 5 ↓

Analogs

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Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-(4-hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl-acetamide N-[(1R)-1,2-dimethylpropyl]-2-(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) 3.39 3.81 -47.5 1 6 -1 91 333.437 5 ↓
Mid Mid (pH 6-8) 2.94 5.56 -11.99 2 6 0 88 334.445 5 ↓

Analogs

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Popular Name: methyl 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) 1.36 6.84 -60.3 0 9 -1 119 345.364 6 ↓
Lo Low (pH 4.5-6) 0.91 8.54 -21.68 1 9 0 116 346.372 6 ↓

Analogs

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Popular Name: 2-Chloropyrido[2,3-d]pyrimidin-4(1H)-one 2-Chloropyrido[2,3-d]pyrimidin-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) 1.54 0.31 -42.11 0 4 -1 62 180.574 0 ↓

Analogs

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Popular Name: N,N-diethyl-N'-pyrido[2,3-d]pyrimidin-4-yl-ethane-1,2-diamine N,N-diethyl-N'-pyrido[2,3-d]pyri…

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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) 1.40 7.26 -49.07 2 5 1 55 246.338 6 ↓
Hi High (pH 8-9.5) 1.40 5.11 -12.16 1 5 0 54 245.33 6 ↓

Analogs

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Popular Name: N,N-dimethyl-N'-pyrido[2,3-d]pyrimidin-4-yl-butane-1,4-diamine N,N-dimethyl-N'-pyrido[2,3-d]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) 1.19 7.45 -48.55 2 5 1 55 246.338 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-dimethylaminophenyl)-2-(1-piperidyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine N-[(2R)-2-(4-dimethylaminophenyl…

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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) 3.24 11.77 -48.77 2 6 1 58 377.516 6 ↓

Analogs

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Popular Name: N-phenylpyrido[2,3-d]pyrimidin-4-amine N-phenylpyrido[2,3-d]pyrimidin-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) 2.75 7.85 -12.77 1 4 0 51 222.251 2 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)pyrido[2,3-d]pyrimidin-4-amine N-(3-chlorophenyl)pyrido[2,3-d]p…

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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) 3.41 8.36 -11.95 1 4 0 51 256.696 2 ↓

Analogs

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Popular Name: N-(4-benzyloxyphenyl)pyrido[2,3-d]pyrimidin-4-amine N-(4-benzyloxyphenyl)pyrido[2,3-…

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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) 4.41 11.13 -14.6 1 5 0 60 328.375 5 ↓

Analogs

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Popular Name: 3-(pyrido[2,3-d]pyrimidin-4-ylamino)phenol 3-(pyrido[2,3-d]pyrimidin-4-ylam…

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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) 2.25 4.95 -14.86 2 5 0 71 238.25 2 ↓

Analogs

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Popular Name: 4-(pyrido[2,3-d]pyrimidin-4-ylamino)phenol 4-(pyrido[2,3-d]pyrimidin-4-ylam…

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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) 2.27 4.97 -14.6 2 5 0 71 238.25 2 ↓

Analogs

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Popular Name: 4-methyl-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenol 4-methyl-2-(pyrido[2,3-d]pyrimid…

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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) 2.91 5.85 -12.53 2 5 0 71 252.277 2 ↓

Analogs

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Popular Name: 4-chloro-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenol 4-chloro-2-(pyrido[2,3-d]pyrimid…

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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) 3.14 5.79 -13.16 2 5 0 71 272.695 2 ↓

Analogs

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Popular Name: 3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoic 3-(pyrido[2,3-d]pyrimidin-4-ylam…

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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) 2.64 8.4 -64.13 1 6 -1 91 265.252 3 ↓

Analogs

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Popular Name: 4-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoic 4-(pyrido[2,3-d]pyrimidin-4-ylam…

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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) 2.66 8.34 -57.4 1 6 -1 91 265.252 3 ↓

Analogs

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Popular Name: 4-methyl-3-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoic 4-methyl-3-(pyrido[2,3-d]pyrimid…

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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) 3.04 9.27 -64.67 1 6 -1 91 279.279 3 ↓

Analogs

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Popular Name: 2-[4-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]acetic 2-[4-(pyrido[2,3-d]pyrimidin-4-y…

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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) 2.18 9.17 -53.58 1 6 -1 91 279.279 4 ↓

Analogs

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Popular Name: 3-methyl-4-(pyrido[2,3-d]pyrimidin-4-ylamino)phenol 3-methyl-4-(pyrido[2,3-d]pyrimid…

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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) 2.65 5.87 -14.37 2 5 0 71 252.277 2 ↓

Analogs

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Popular Name: 4-(2-morpholinopyrido[2,3-d]pyrimidin-4-yl)morpholine 4-(2-morpholinopyrido[2,3-d]pyri…

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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) 1.52 7.22 -11.86 0 7 0 64 301.35 2 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2,4-diamino-5-methyl-7-phenyl-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pen (2S)-2-[[4-[(2,4-diamino-5-methy…

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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) 0.26 11.36 -127.97 7 12 -1 213 528.549 10 ↓
Lo Low (pH 4.5-6) 0.26 9.43 -80.78 8 12 0 211 529.557 10 ↓

Analogs

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Popular Name: 4-(Piperazin-1-yl)pyrido[2,3-d]pyrimidine 4-(Piperazin-1-yl)pyrido[2,3-d]p…

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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) 0.16 5.06 -53.6 2 5 1 59 216.268 1 ↓
Hi High (pH 8-9.5) 0.16 3.76 -10.43 1 5 0 54 215.26 1 ↓

Parameters Provided:

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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 = 421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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