UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 4.21 -2.61 -43.19 3 4 1 61 430.653 0

Analogs

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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) 4.95 15.67 -113.36 5 14 2 174 826.988 10
Hi High (pH 8-9.5) 4.95 13.11 -44.5 4 14 1 172 825.98 10

Analogs

14980286
14980286

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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) 5.87 -0.58 -55.88 2 4 -1 80 471.702 1

Analogs

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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) -1.15 -3.08 -28.4 6 10 1 143 500.609 6
Hi High (pH 8-9.5) -1.15 -3.82 -9.52 5 10 0 141 499.601 6

Analogs

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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) 4.57 8.73 -48.57 3 4 1 63 428.637 0

Analogs

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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) 4.21 8.59 -41.5 3 4 1 62 430.653 0

Analogs

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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) 4.40 -4.97 -40.71 4 4 1 65 432.669 0

Analogs

8143844
8143844
8143848
8143848

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 207 0.31 Binding ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 1170 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 207 0.31 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1170 0.28 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 207 0.31 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) 5.73 -2.49 -38.24 3 3 1 46 414.654 0

Analogs

40163309
40163309
40163310
40163310
8143796
8143796
8214769
8214769

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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) 5.95 11.02 -54.17 2 6 -1 107 515.711 6

Analogs

8143490
8143490
8214770
8214770
8101080
8101080

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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) -5.40 -17 -152.37 20 19 3 343 586.62 11

Analogs

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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) -5.46 -18.57 -236.65 17 14 3 267 457.501 6
Hi High (pH 8-9.5) -5.46 -19.03 -140.4 16 14 2 266 456.493 6
Hi High (pH 8-9.5) -5.46 -19.36 -51.39 15 14 1 264 455.485 6

Analogs

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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) -4.69 -9.69 -283.23 16 12 4 223 451.565 6
Hi High (pH 8-9.5) -4.69 -12.06 -7.08 12 12 0 214 447.533 6
Hi High (pH 8-9.5) -4.69 -11.7 -47.29 13 12 1 215 448.541 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 1400 0.25 Binding ≤ 10μM
Z50212-7-O Escherichia Coli (cluster #7 Of 7), Other Other 400 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100263 Z100263 Ribosomal RNA A-site 1400 0.25 Binding ≤ 10μM
Z50212 Z50212 Escherichia Coli 40 0.31 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) -5.82 -21.35 -307.83 20 15 4 295 487.551 6
Hi High (pH 8-9.5) -5.82 -22.1 -130.72 18 15 2 292 485.535 6
Hi High (pH 8-9.5) -5.82 -22.05 -114.94 18 15 2 292 485.535 6

Analogs

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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) 2.94 11.44 -51.32 5 17 1 228 863.072 14

Analogs

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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) -6.04 -26.04 -287.82 22 19 4 354 619.666 9
Hi High (pH 8-9.5) -6.04 -26.87 -103 20 19 2 351 617.65 9
Hi High (pH 8-9.5) -6.04 -27.16 -58.78 19 19 1 349 616.642 9

Analogs

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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) 3.12 5.64 -83.25 7 16 2 202 837.102 12
Hi High (pH 8-9.5) 3.12 3.04 -41.3 6 16 1 198 836.094 12
Hi High (pH 8-9.5) 3.12 0.64 -18.36 5 16 0 196 835.086 12

Analogs

8101057
8101057
8101058
8101058
8101059
8101059

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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) -5.97 -22.77 -292.18 21 18 4 338 589.64 10
Hi High (pH 8-9.5) -5.97 -23.91 -124.54 19 18 2 335 587.624 10
Hi High (pH 8-9.5) -5.97 -24.28 -67.86 18 18 1 334 586.616 10

Analogs

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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) -5.41 -18.81 -175.28 16 16 3 280 530.548 6
Hi High (pH 8-9.5) -5.41 -20.34 -21.26 13 16 0 272 527.524 6
Hi High (pH 8-9.5) -5.41 -19.02 -46.15 14 16 1 277 528.532 6

Analogs

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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) -5.41 -18.91 -195.25 16 16 3 280 530.548 6
Hi High (pH 8-9.5) -5.41 -19.12 -48.75 14 16 1 277 528.532 6

Analogs

8214760
8214760
8143632
8143632

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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) -5.28 -14.78 -150.46 19 19 3 339 584.604 11
Mid Mid (pH 6-8) -5.28 -16.18 -95.14 18 19 2 335 583.596 11

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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) -6.11 -24.77 -306.19 23 19 4 360 618.682 9
Hi High (pH 8-9.5) -6.11 -25.55 -104.45 21 19 2 356 616.666 9
Hi High (pH 8-9.5) -6.11 -25.23 -202.53 22 19 3 358 617.674 9

Analogs

8101191
8101191
8101192
8101192

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 1500 0.25 Binding ≤ 10μM
Q77YF8-1-V Human Immunodeficiency Virus Type 1 REV (cluster #1 Of 1), Viral Viruses 4110 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100263 Z100263 Ribosomal RNA A-site 1500 0.25 Binding ≤ 10μM
Q77YF8_9HIV1 Q77YF8 Human Immunodeficiency Virus Type 1 REV, 9hiv1 4110 0.24 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) -5.70 -18.36 -415.88 20 14 5 276 472.56 6
Hi High (pH 8-9.5) -5.70 -19.41 -127.49 17 14 2 271 469.536 6
Hi High (pH 8-9.5) -5.70 -19.38 -111.17 17 14 2 271 469.536 6

Analogs

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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) 2.77 5.01 -43.01 6 17 1 218 838.066 13
Hi High (pH 8-9.5) 2.77 2.66 -18.47 5 17 0 217 837.058 13

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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 7.36 -47.87 7 16 1 221 823.961 5
Hi High (pH 8-9.5) 2.62 5.8 -46.01 5 16 -1 223 821.945 5
Hi High (pH 8-9.5) 2.62 4.91 -16.84 6 16 0 220 822.953 5

Analogs

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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) 2.28 4.93 -45.45 6 14 1 195 734.945 7
Hi High (pH 8-9.5) 2.28 2.55 -18.81 5 14 0 194 733.937 7

Analogs

43562156
43562156
15449299
15449299

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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) -3.70 -7.08 -278.13 15 12 4 212 479.619 8
Hi High (pH 8-9.5) -3.70 -9.96 -44.02 12 12 1 201 476.595 8
Hi High (pH 8-9.5) -3.70 -10.27 -5.97 11 12 0 200 475.587 8

Analogs

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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) 3.70 18.2 -56.39 2 15 1 173 813.026 11
Hi High (pH 8-9.5) 3.70 15.86 -27.88 1 15 0 172 812.018 11
Mid Mid (pH 6-8) 3.70 18.68 -93.71 3 15 2 174 814.034 11

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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) 2.90 6.33 -44.52 5 14 1 184 748.972 8
Hi High (pH 8-9.5) 2.90 3.9 -17.75 4 14 0 183 747.964 8

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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 4.21 -42.67 2 6 -1 107 471.68 6

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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) 6.19 5.82 -5.25 4 4 0 81 476.742 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) -3.29 -1.15 -27.55 4 11 0 169 440.401 1
Hi High (pH 8-9.5) -3.29 1.12 -30.6 3 11 0 172 439.393 1

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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) -3.29 -2.89 -28.1 4 11 0 169 440.401 1

Analogs

31970581
31970581
35566831
35566831
35566833
35566833
4245649
4245649
4245650
4245650

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.26 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.31 Binding ≤ 10μM
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 740 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 128 0.32 Binding ≤ 1μM
GLRA1_HUMAN P23415 Glycine Receptor Subunit Alpha-1, Human 1700 0.27 Binding ≤ 10μM
GLRA2_HUMAN P23416 Glycine Receptor Subunit Alpha-2, Human 3700 0.25 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 128 0.32 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 740 0.29 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) -2.38 -3.74 -19.56 3 10 0 148 424.402 1

Analogs

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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) -2.38 0.67 -23.54 3 10 0 149 424.402 1
Hi High (pH 8-9.5) -2.38 1.77 -68.08 2 10 -1 152 423.394 1

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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 -10.82 -19.61 8 16 0 236 682.672 10

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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) -0.85 -14.98 -16.79 10 14 0 239 568.528 8

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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) 5.39 2.67 -7.03 6 8 0 140 622.884 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) 4.48 -0.09 -7.37 7 9 0 160 638.883 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) 3.69 -3.92 -14.17 9 13 0 219 785.025 10

Analogs

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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) 4.48 -0.96 -11.12 7 9 0 160 638.883 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) 6.07 7.4 -4.39 3 4 0 70 476.742 1

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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) 4.19 4.91 -5.62 4 5 0 90 490.725 2

Analogs

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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) 0.04 -13.56 -15.43 5 11 0 164 480.466 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) 5.12 4.25 -12.09 4 6 0 107 480.686 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) -0.23 -8.09 -24.49 9 15 0 245 624.592 11

Analogs

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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) -0.45 -18.8 -24.27 9 15 0 245 624.592 11

Analogs

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Activity (Go SEA)

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) -2.15 -15.03 -26.39 12 20 0 324 786.733 14

Analogs

8214788
8214788

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Activity (Go SEA)

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) 2.56 -9.81 -6.77 2 4 0 46 326.44 1

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

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) 6.24 13.24 -13.25 2 12 0 134 816.943 10
Mid Mid (pH 6-8) 6.24 15.79 -51.47 3 12 1 135 817.951 10

Analogs

8214757
8214757
8214758
8214758
8214759
8214759
15449114
15449114
15449116
15449116

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Activity (Go SEA)

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 -13.34 -21.48 8 12 0 206 584.659 4

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = mce
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'mce' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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