UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 9200 1.01 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 5500 1.05 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 1.11 Binding ≤ 10μM
CAH4-8-E Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic Eukaryotes 9500 1.00 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8800 1.01 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5500 1.05 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 2700 1.11 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 9500 1.00 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 8800 1.01 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 9200 1.01 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 1.63 -3.7 1 1 0 20 94.113 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) 0.70 2.74 -3.95 0 1 0 13 79.102 0
Lo Low (pH 4.5-6) 0.70 3.2 -29.69 1 1 1 14 80.11 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) 1.94 4.49 -1.8 0 0 0 0 78.114 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) -0.27 1.02 -7.62 0 2 0 20 73.095 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) 2.33 2.39 -3.69 1 1 0 20 108.14 0

Analogs

3881412
3881412

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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 5.38 -11.84 2 5 0 84 318.369 0
Hi High (pH 8-9.5) 3.41 6.28 -51.62 1 5 -1 87 317.361 0

Analogs

3898789
3898789

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 110 0.42 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) 3.41 5.37 -11.72 2 5 0 84 318.369 0
Hi High (pH 8-9.5) 3.41 6.33 -49.66 1 5 -1 87 317.361 0

Analogs

4521253
4521253
4521255
4521255
6096675
6096675
6096676
6096676
25760993
25760993

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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) 4.10 6.89 -11.33 0 4 0 44 340.419 8

Analogs

25760993
25760993
25760998
25760998
25761007
25761007
6096676
6096676
6096675
6096675

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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) 4.10 6.89 -11.56 0 4 0 44 340.419 8

Analogs

4521247
4521247
4521249
4521249
4521253
4521253
4521255
4521255
6096675
6096675

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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) 4.10 6.89 -11.82 0 4 0 44 340.419 8

Analogs

13410916
13410916
15022328
15022328
18086701
18086701

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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) 6.70 8.78 -4.11 0 2 0 25 320.006 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) -5.82 8.43 -80.42 0 2 2 8 186.258 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) 3.09 -3.99 -15.76 1 10 0 124 429.817 7

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) 3.86 9.46 -14.45 0 3 0 28 278.335 5

Analogs

5821424
5821424
5821425
5821425
39120506
39120506

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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) 4.43 11.14 -12.33 0 4 0 53 278.348 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) -0.18 2.65 -10.61 0 3 0 36 128.127 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) 1.74 0.94 -12.33 3 6 0 96 290.271 1
Mid Mid (pH 6-8) 1.74 2.04 -57.58 2 6 -1 99 289.263 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) 1.74 0.94 -12.66 3 6 0 96 290.271 1
Mid Mid (pH 6-8) 1.74 2.04 -57.55 2 6 -1 99 289.263 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 1.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 5.2480746 1.66 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4900 1.06 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.39 5.16 -1.88 0 0 0 0 92.141 0

Analogs

34447578
34447578

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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) 0.49 4.48 -8.94 0 3 0 47 166.176 4

Analogs

6920421
6920421
8221060
8221060
8398603
8398603

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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) 7.19 2.68 0.09 0 0 0 0 184.367 10

Analogs

34567204
34567204

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 3800 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 3800 0.69 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.39 0.94 -12.15 1 4 0 60 154.121 0

Analogs

34567204
34567204

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 3800 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 3800 0.69 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.39 0.94 -12.15 1 4 0 60 154.121 0

Analogs

3947513
3947513
3947514
3947514
3947515
3947515
3947516
3947516
3978464
3978464

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-2-E Thyroid Oxidase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
NDUA4-2-E NADH-ubiquinone Oxidoreductase MLRQ Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA6-2-E NADH-ubiquinone Oxidoreductase B14 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA8-2-E NADH-ubiquinone Oxidoreductase 19 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAA-2-E NADH-ubiquinone Oxidoreductase 42 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAB-2-E NADH-ubiquinone Oxidoreductase Subunit B14.7 (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB5-2-E NADH-ubiquinone Oxidoreductase SGDH Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB6-2-E NADH-ubiquinone Oxidoreductase B17 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB7-2-E NADH-ubiquinone Oxidoreductase B18 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS2-2-E NADH-ubiquinone Oxidoreductase 49 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS8-2-E NADH-ubiquinone Oxidoreductase 23 KDa Subunit, (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NU1M-1-E NADH-ubiquinone Oxidoreductase Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU2M-1-E NADH-ubiquinone Oxidoreductase Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU3M-1-E NADH-ubiquinone Oxidoreductase Chain 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU4M-1-E NADH-ubiquinone Oxidoreductase Chain 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
NU5M-1-E NADH-ubiquinone Oxidoreductase Chain 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU6M-1-E NADH-ubiquinone Oxidoreductase Chain 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
Z101775-1-O Drosophila (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50531-3-O Caenorhabditis Elegans (cluster #3 Of 3), Other Other 2000 0.28 Functional ≤ 10μM
Z50531-1-O Caenorhabditis Elegans (cluster #1 Of 1), Other Other 2000 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 1μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 1μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 1μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 1μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 1μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 1μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 1μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 1μM
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 10μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 10μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 10μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 10μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 10μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 10μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 10μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 Functional ≤ 10μM
Z101775 Z101775 Drosophila 10000 0.24 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.24 Functional ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 ADME/T ≤ 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) 3.59 8.74 -11.43 0 6 0 63 394.423 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) 2.12 8.03 -12.44 0 6 0 69 354.337 2

Analogs

6091129
6091129

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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) 5.16 12.37 -12.72 0 6 0 75 423.868 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) 1.89 5.9 -14.76 1 5 0 68 288.347 4
Mid Mid (pH 6-8) 1.89 6.89 -26.79 2 5 1 69 289.355 4

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) 1.89 5.69 -23.36 1 5 0 68 288.347 4
Mid Mid (pH 6-8) 1.89 6.72 -31.09 2 5 1 69 289.355 4

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) 1.57 0.78 -20.13 0 6 0 74 314.293 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) 1.57 0.29 -21.27 0 6 0 74 314.293 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) 1.57 0.31 -20.97 0 6 0 74 314.293 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) 1.57 0.77 -20.13 0 6 0 74 314.293 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) 1.05 1.79 -13.12 3 7 0 109 382.453 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) 1.05 1.67 -16.32 3 7 0 109 382.453 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) 1.05 1.27 -12.51 3 7 0 109 382.453 5

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) 1.05 2.14 -14.45 3 7 0 109 382.453 5

Analogs

402670
402670
402671
402671

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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) 1.20 5.25 -26.99 1 6 0 86 298.25 0
Hi High (pH 8-9.5) 1.20 5.61 -39.04 0 6 -1 89 297.242 0

Analogs

5457778
5457778
31164610
31164610
31164614
31164614
36378881
36378881
43509893
43509893

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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) -0.97 -3.6 -11.06 3 6 0 100 296.319 1
Hi High (pH 8-9.5) -0.97 -3.07 -59.06 2 6 -1 102 295.311 1

Analogs

5457778
5457778
31164610
31164610
31164614
31164614
36378881
36378881
43509893
43509893

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) -0.97 -1.3 -13.35 3 6 0 100 296.319 1
Hi High (pH 8-9.5) -0.97 -0.43 -62.64 2 6 -1 102 295.311 1

Analogs

5457778
5457778
31164610
31164610
31164614
31164614
36378881
36378881
43509893
43509893

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) -0.97 -2.71 -10.28 3 6 0 100 296.319 1
Hi High (pH 8-9.5) -0.97 -1.92 -58.1 2 6 -1 102 295.311 1

Analogs

5457778
5457778
31164610
31164610
31164614
31164614
36378881
36378881
43509893
43509893

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) -0.97 -2.11 -13.77 3 6 0 100 296.319 1
Hi High (pH 8-9.5) -0.97 -1.4 -58.94 2 6 -1 102 295.311 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) -0.79 -4.12 -12.79 4 6 0 103 298.335 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) -0.79 -4.23 -16.59 4 6 0 103 298.335 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) -0.79 -4.61 -14.27 4 6 0 103 298.335 1

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) -0.79 -3.18 -14.13 4 6 0 103 298.335 1

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) 0.16 0.53 -8.15 1 3 0 47 144.17 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) 0.16 0.59 -8.42 1 3 0 47 144.17 1

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) 0.16 0.67 -6.71 1 3 0 47 144.17 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) 0.16 0.59 -7.48 1 3 0 47 144.17 1

Analogs

16052538
16052538
27641322
27641322
4098309
4098309

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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) 2.46 8.46 -16.34 1 9 0 121 466.527 9

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = hmdbtoxin
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 'hmdbtoxin' 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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