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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3984042
3984042
4245612
4245612
4245664
4245664
4521332
4521332
26504552
26504552

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Popular Name: Simvastatin Simvastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.37 Functional ≤ 10μM
Z80952-1-O HES (cluster #1 Of 1), Other Other 7 0.38 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 40 0.35 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 27 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) 4.76 11.51 -13.61 1 5 0 73 418.574 7 ↓

Analogs

8582318
8582318
8582319
8582319
1530639
1530639

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Popular Name: Fluvastatin Fluvastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4 0.39 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 28 0.35 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 79 0.33 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) 4.14 11.25 -51.38 2 5 -1 86 410.465 8 ↓

Analogs

12496501
12496501
15449307
15449307
15449309
15449309
22060229
22060229

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Popular Name: Pravastatin Sodium Pravastatin Sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
ERG1-2-E Squalene Monooxygenase (cluster #2 Of 2), Eukaryotic Eukaryotes 430 0.30 Functional ≤ 10μM
ERG7-2-E Lanosterol Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 430 0.30 Functional ≤ 10μM
FDFT-2-E Squalene Synthetase (cluster #2 Of 2), Eukaryotic Eukaryotes 430 0.30 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 329 0.30 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 5100 0.25 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 7600 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) 2.15 6.73 -54.29 3 7 -1 127 423.526 11 ↓

Analogs

11616583
11616583
11616585
11616585
13828181
13828181

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Popular Name: Pitavastatin calcium Pitavastatin calcium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.23 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 10.86 -52.09 2 5 -1 93 420.46 8 ↓
Lo Low (pH 4.5-6) 3.91 11.16 -65.01 3 5 0 95 421.468 8 ↓

Analogs

8101062
8101062
9831786
9831786
9831787
9831787

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Popular Name: Cerivastatin sodium Cerivastatin sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 7 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) 4.45 9.79 -51.62 2 6 -1 103 458.55 11 ↓
Lo Low (pH 4.5-6) 4.45 10.19 -65.02 3 6 0 104 459.558 11 ↓

Analogs

11615926
11615926
11615927
11615927
11615928
11615928
44126326
44126326

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Popular Name: Atorvastatin Atorvastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.18 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.28 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5800 0.18 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9700 0.17 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 39 0.25 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other Other 78 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) 5.34 -1.04 -59.17 3 7 -1 114 557.642 12 ↓

Analogs

3833880
3833880
8830650
8830650
8830651
8830651
11616637
11616637
35107904
35107904

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Popular Name: Rosuvastatin Calcium Rosuvastatin Calcium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 9030 0.21 Binding ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 2), Other Other 4 0.36 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other Other 720 0.26 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) 2.11 8.5 -58.63 2 9 -1 144 480.538 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy 7-[2-(4-fluorophenyl)-4-[(2-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.25 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) 5.08 -2.89 -58.67 4 8 -1 134 573.641 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MEVASTATIN MEVASTATIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 30 0.38 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) 4.11 10.68 -12.93 1 5 0 73 390.52 7 ↓

Analogs

3831450
3831450

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Popular Name: MEVASTATIN MEVASTATIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 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) 4.11 10.52 -8.63 1 5 0 73 390.52 7 ↓

Analogs

3780893
3780893

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Popular Name: Mevastatin Mevastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 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) 4.11 1.21 -14.41 1 5 0 72 390.52 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexa [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.38 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) 4.11 10.23 -12.05 1 5 0 73 390.52 7 ↓

Analogs

4134477
4134477
12503919
12503919
12503920
12503920
12503921
12503921
12503922
12503922

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Popular Name: Lovastatin ammonium salt Lovastatin ammonium salt

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 -0.41 -52.66 2 6 -1 106 421.554 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphtha (3R,5S)-7-[(1S,2S,6R,8S,8aR)-2,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 8.91 -44.49 2 6 -1 107 421.554 11 ↓

Analogs

3780893
3780893

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Popular Name: Simvastatin Simvastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 2.05 -9.95 1 5 0 72 418.574 7 ↓

Analogs

3780893
3780893

Draw Identity 99% 90% 80% 70%

Popular Name: Simvastatin Simvastatin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 11.19 -15.42 1 5 0 73 418.574 7 ↓

Analogs

3780893
3780893

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 11.09 -12.03 1 5 0 73 418.574 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: stearolic acid stearolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.19 3.2 -47.22 0 2 -1 40 279.444 13 ↓

Analogs

3984042
3984042
4245612
4245612
4245664
4245664
4521332
4521332
26504552
26504552

Draw Identity 99% 90% 80% 70%

Popular Name: Lovastatin Lovastatin

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And 51 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Functional ≤ 10μM
ICAM1-2-E Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
ITAL-2-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 25 0.37 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7100 0.25 Functional ≤ 10μM
Z80952-1-O HES (cluster #1 Of 1), Other Other 17 0.38 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 79 0.34 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) 4.35 11.28 -12.84 1 5 0 73 404.547 7 ↓

Analogs

1850353
1850353

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Popular Name: MEGLUTOL MEGLUTOL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 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) -0.85 2.84 -103.12 1 5 -2 100 160.125 4 ↓
Lo Low (pH 4.5-6) -0.85 0.84 -50.67 2 5 -1 98 161.133 4 ↓

Analogs

3780893
3780893

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Popular Name: Mevacor Mevacor

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 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) 4.35 1.46 -8.46 1 5 0 72 404.547 7 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

Draw Identity 99% 90% 80% 70%

Popular Name: Lovastatin Lovastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 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) 4.35 1.49 -14.26 1 5 0 72 404.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 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) 4.35 10.72 -10.63 1 5 0 73 404.547 7 ↓

Parameters Provided:

annotation.name = HMDH_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'HMDH\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=HMDH_HUMAN&filter.purchasability=purchasable

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