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) 2.60 6.22 -4.28 0 1 0 13 214.106 3

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) 1.76 4.74 -15.18 1 5 0 75 219.244 3
Hi High (pH 8-9.5) 1.38 4.92 -46.79 0 5 -1 81 218.236 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) -0.06 0.64 -9.16 1 4 0 59 167.164 3

Analogs

36885689
36885689
42161881
42161881
42161883
42161883
4037094
4037094
4037105
4037105

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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) -0.77 7.49 -37.43 1 7 0 103 237.215 3
Mid Mid (pH 6-8) -0.77 7.59 -54.56 0 7 -1 102 236.207 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) 2.77 1.92 -6.63 2 4 0 65 273.13 3

Analogs

34958641
34958641
34958642
34958642
34958643
34958643
44646826
44646826

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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) -0.24 2.6 -55.88 2 4 1 50 178.215 1
Hi High (pH 8-9.5) -0.24 1.14 -11.59 1 4 0 45 177.207 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) 3.13 5.55 -8.62 1 4 0 51 287.157 3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5 1.06 Binding ≤ 10μM
ACM2-6-E Muscarinic Acetylcholine Receptor M2 (cluster #6 Of 6), Eukaryotic Eukaryotes 9150 0.64 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 5700 0.67 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 270 0.84 Binding ≤ 10μM
Z104303-5-O Muscarinic Acetylcholine Receptor (cluster #5 Of 7), Other Other 77 0.91 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.79 Functional ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 545 0.80 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 1200 0.75 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 1μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 25 0.97 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1800 0.73 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 10μM
Z80024 Z80024 A9 (Fibroblast Cells) 1200 0.75 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 150 0.87 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 545 0.80 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 10000 0.64 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 140 0.87 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 73 0.91 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 73 0.91 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 545 0.80 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

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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) 1.81 4.23 -14 1 3 0 42 229.077 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) -0.72 1.55 -40.15 4 3 1 56 138.194 3
Mid Mid (pH 6-8) -0.72 0.8 -42.16 4 3 1 53 138.194 3
Mid Mid (pH 6-8) -0.72 1 -6.81 3 3 0 51 137.186 3

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) 3.34 6.47 -4.19 0 2 0 22 219.671 3

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 9.4 -7.65 0 4 0 47 273.332 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) 2.38 9.27 -7.65 0 4 0 47 273.332 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) -0.02 0.17 -11.16 2 4 0 65 152.153 2

Analogs

40450051
40450051
19733972
19733972

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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) 1.90 5.83 -7.88 0 5 0 46 263.341 3
Mid Mid (pH 6-8) 1.90 6.29 -37.09 1 5 1 47 264.349 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

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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) 2.34 5.44 -3.63 0 1 0 13 155.628 2
Lo Low (pH 4.5-6) 2.34 5.79 -30.97 1 1 1 14 156.636 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) -0.22 -2.52 -7.82 2 3 0 53 139.154 2
Lo Low (pH 4.5-6) -0.22 -2.11 -32.64 3 3 1 55 140.162 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
Mid Mid (pH 6-8) -0.11 0.39 -5.16 3 3 0 51 109.132 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) 3.07 8.79 -26.69 3 3 1 51 305.199 3
Mid Mid (pH 6-8) 2.94 7.13 -7.78 2 3 0 51 304.191 2

Analogs

30952734
30952734

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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) 2.70 4.48 -4.7 1 2 0 33 219.671 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) 2.70 4.67 -4.76 1 2 0 33 219.671 2

Analogs

12360602
12360602

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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) 1.60 5.39 -3.98 0 1 0 13 155.628 2
Lo Low (pH 4.5-6) 1.60 5.71 -29.07 1 1 1 14 156.636 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) 3.54 7.51 -10.02 1 4 0 51 321.174 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) 2.39 7.01 -11.57 1 4 0 51 242.278 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) 0.32 2.46 -9.98 0 2 0 29 129.546 0
Mid Mid (pH 6-8) 1.19 0.32 -5.55 1 2 0 33 129.546 0
Mid Mid (pH 6-8) 1.19 2.14 -32.36 0 2 -1 36 128.538 0

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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 3.68 -48.38 2 3 1 42 220.321 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) 1.21 3.68 -48.43 2 3 1 42 220.321 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) 1.21 3.72 -50.58 2 3 1 42 220.321 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) 1.29 2.98 -50.14 2 3 1 42 206.294 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) 1.29 2.99 -50.76 2 3 1 42 206.294 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) 0.39 0.31 -51.54 3 3 1 53 166.229 1
Mid Mid (pH 6-8) 0.39 -0.09 -9.41 2 3 0 52 165.221 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) 2.23 3.7 -45.79 2 5 -1 81 272.309 3
Mid Mid (pH 6-8) 2.23 3.64 -46.78 2 5 -1 81 272.309 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) 1.56 0.47 -44.58 2 5 -1 81 275.107 1
Hi High (pH 8-9.5) -0.59 -1.41 -90.55 0 5 -2 79 274.099 1
Mid Mid (pH 6-8) 0.14 -1.53 -88.51 0 5 -2 79 274.099 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) 2.09 4.87 -49.09 0 5 -1 75 269.327 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) 3.16 4.79 -43.59 1 4 -1 69 289.361 3
Lo Low (pH 4.5-6) 1.26 5.38 -13.68 0 4 0 59 290.369 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) 1.02 3.5 -50.1 2 5 -1 92 208.222 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) 0.83 -0.13 -47.25 2 5 -1 81 196.211 1
Ref Reference (pH 7) 0.83 -0.2 -48.21 2 5 -1 81 196.211 1
Hi High (pH 8-9.5) -0.33 -2.18 -92.9 0 5 -2 79 195.203 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) 2.87 4.75 -34.88 0 2 -1 26 235.235 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) 1.18 3.06 -9.92 2 6 0 98 196.191 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 2.85 -46.63 1 5 -1 86 241.273 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) 0.09 1.32 -17.46 4 5 0 84 182.208 1
Mid Mid (pH 6-8) 0.55 -0 -47.72 3 5 -1 87 181.2 1
Mid Mid (pH 6-8) 0.55 -0.78 -12.8 4 5 0 84 182.208 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) 1.94 1.76 -43.19 1 4 -1 69 227.29 2
Lo Low (pH 4.5-6) 0.04 2.33 -13.32 0 4 0 59 228.298 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) 0.90 4.73 -43.22 0 5 -1 90 218.217 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) 2.30 3.85 -36.59 0 2 -1 26 185.228 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) 2.94 4.37 -36.56 0 2 -1 26 246.134 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) 2.81 4.28 -36.87 0 2 -1 26 201.683 0

Analogs

Draw Identity 99% 90% 80% 70%

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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 1.24 -42.29 1 3 -1 46 197.264 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) 1.57 0.86 -43.69 1 4 -1 69 213.263 1
Lo Low (pH 4.5-6) -0.33 1.46 -14.18 0 4 0 59 214.271 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) 2.39 2.27 -40.93 0 3 -1 35 197.264 1

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = sphinxbb-v
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 'sphinxbb-v' 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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