UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: prim prim

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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) 1.44 -3.82 -11.37 4 7 0 99 303.366 5 ↓
Mid Mid (pH 6-8) 1.44 -3.62 -38.89 5 7 1 100 304.374 5 ↓
Mid Mid (pH 6-8) 1.44 -3.63 -39.25 5 7 1 100 304.374 5 ↓

Analogs

2038619
2038619

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Popular Name: IN-836 IN-836

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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) 1.21 -3.61 -7.62 2 4 0 58 215.256 4 ↓

Analogs

13984256
13984256

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Popular Name: Ormetoprim Ormetoprim

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 10000 0.35 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 10000 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) 1.39 4.67 -10.73 4 6 0 96 274.324 4 ↓
Mid Mid (pH 6-8) 1.39 5.17 -38.05 5 6 1 98 275.332 4 ↓

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_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 ≤ 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_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
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
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

14864
14864
11592754
11592754
11592755
11592755

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Popular Name: 2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol 2-(2,4-Difluorophenyl)-3-(5-fluo…

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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) 1.49 1.25 -7.05 1 6 0 76 349.316 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(4-ethylpip 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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 9.01 -13.11 0 8 0 73 467.039 6 ↓
Mid Mid (pH 6-8) 2.76 11.23 -49.65 1 8 1 74 468.047 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(4-methylpi 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 3.65 11.07 -12.41 0 7 0 70 452.024 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(4-methylpi 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 3.65 11.34 -13.12 0 7 0 70 452.024 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(1,4-dioxa- 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 2.78 9.34 -13.83 0 9 0 88 496.033 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(1,4-dioxa- 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 2.78 9.61 -14.47 0 9 0 88 496.033 5 ↓

Analogs

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Popular Name: 4-[2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetyl]pipe 4-[2-[[4-chloro-6-[(3S)-4-(cyclo…

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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) 2.84 9.07 -19.31 0 10 0 99 511.048 7 ↓

Analogs

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Popular Name: 4-[2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetyl]pipe 4-[2-[[4-chloro-6-[(3R)-4-(cyclo…

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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) 2.84 9.03 -19.09 0 10 0 99 511.048 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-[2-(2-pyrid 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 8.14 -21.68 1 8 0 91 475.018 8 ↓
Lo Low (pH 4.5-6) 2.89 8.52 -47.93 2 8 1 93 476.026 8 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-[2-(2-pyrid 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 8.12 -21.29 1 8 0 91 475.018 8 ↓
Lo Low (pH 4.5-6) 2.89 8.5 -47.78 2 8 1 93 476.026 8 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-cyclopropyl 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 2.62 -5.75 -15.02 1 7 0 78 409.943 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-cyclopropyl 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 2.62 -5.75 -14.84 1 7 0 78 409.943 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(3,4-dihydr 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 3.89 12.59 -13.17 0 7 0 70 486.041 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-(3,4-dihydr 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 3.89 12.86 -13.91 0 7 0 70 486.041 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-piperonyl-a 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 3.54 8.93 -15.57 1 9 0 97 504.012 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(2-fluoroph 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 4.07 10.25 -12.68 1 7 0 78 463.966 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-fluoroph 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 4.11 9.08 -18.65 1 7 0 78 463.966 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-fluoroph 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 4.11 9.07 -18.6 1 7 0 78 463.966 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-[4-(o-tolyl 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 4.49 11.55 -15.63 0 8 0 73 529.11 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-[4-(o-tolyl 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 4.49 11.53 -15.47 0 8 0 73 529.11 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-pyridylm 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 2.36 8.5 -14.29 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.36 8.96 -47.1 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-pyridylm 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 2.36 8.78 -15.05 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.36 9.23 -47.89 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 1-(4-acetylpiperazino)-2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2 1-(4-acetylpiperazino)-2-[[4-chl…

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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) 1.75 8.32 -20.04 0 9 0 90 481.022 5 ↓

Analogs

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Popular Name: 1-(4-acetylpiperazino)-2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2 1-(4-acetylpiperazino)-2-[[4-chl…

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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) 1.75 8.29 -22.72 0 9 0 90 481.022 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-3-methyl-4-propionyl-piperazino]pyrimidin-2-yl]thio]-N-(4-pyridylmethyl)acetami 2-[[4-chloro-6-[(3R)-3-methyl-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) 2.37 8.06 -17.68 1 8 0 91 448.98 7 ↓
Lo Low (pH 4.5-6) 2.37 8.52 -50.14 2 8 1 93 449.988 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-3-methyl-4-propionyl-piperazino]pyrimidin-2-yl]thio]-N-(4-pyridylmethyl)acetami 2-[[4-chloro-6-[(3S)-3-methyl-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) 2.37 7.84 -16.96 1 8 0 91 448.98 7 ↓
Lo Low (pH 4.5-6) 2.37 8.3 -49.56 2 8 1 93 449.988 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-fluorobe 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 3.81 9.17 -16.72 1 7 0 78 477.993 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(4-fluorobe 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 3.81 9.16 -16.65 1 7 0 78 477.993 7 ↓

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(3-pyridylm 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.32 -17.61 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.41 7.75 -51.7 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(3-pyridylm 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.34 -17.66 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.41 7.77 -51.78 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(2-pyridylm 2-[[4-chloro-6-[(3S)-4-(cyclopro…

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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) 2.48 8.43 -14.46 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.48 8.83 -44.34 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-(2-pyridylm 2-[[4-chloro-6-[(3R)-4-(cyclopro…

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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) 2.48 8.7 -15.16 1 8 0 91 460.991 7 ↓
Lo Low (pH 4.5-6) 2.48 9.11 -45.13 2 8 1 93 461.999 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isobutyl-acetami 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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) 3.89 10.03 -14.26 1 7 0 78 480.009 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isobutyl-acetami 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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) 3.89 10.3 -13.11 1 7 0 78 480.009 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isopropyl-acetam 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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) 3.44 9.32 -14.6 1 7 0 78 465.982 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isopropyl-acetam 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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) 3.44 9.59 -13.44 1 7 0 78 465.982 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-cyclohexyl-aceta 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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) 4.67 11.2 -14.5 1 7 0 78 506.047 6 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-cyclohexyl-aceta 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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) 4.67 11.47 -13.28 1 7 0 78 506.047 6 ↓

Analogs

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Popular Name: N-benzyl-2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetamide N-benzyl-2-[[4-chloro-6-[(3S)-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) 4.16 10.38 -14.66 1 7 0 78 514.026 7 ↓

Analogs

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Popular Name: N-benzyl-2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetamide N-benzyl-2-[[4-chloro-6-[(3R)-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) 4.16 10.35 -19.09 1 7 0 78 514.026 7 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-piperidino-ethan 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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) 3.92 11.72 -14.35 0 7 0 70 492.02 5 ↓

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-piperidino-ethan 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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) 3.92 11.99 -13.19 0 7 0 70 492.02 5 ↓

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-pyrrolidino-etha 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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 10.94 -14.95 0 7 0 70 477.993 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-pyrrolidino-etha 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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 11.21 -13.79 0 7 0 70 477.993 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-morpholino-ethan 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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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) 2.85 8.16 -18.92 0 8 0 79 493.992 5 ↓

Analogs

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Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-1-morpholino-ethan 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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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) 2.85 8.2 -19.04 0 8 0 79 493.992 5 ↓

Parameters Provided:

ring.id = 5
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 = 5 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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