UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33727384
33727384
33727385
33727385
39326902
39326902
39326903
39326903
39327100
39327100

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Popular Name: allyl allyl

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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) 2.03 4.55 -24.08 4 8 0 135 415.471 9 ↓
Hi High (pH 8-9.5) 2.03 5.6 -77.19 3 8 -1 138 414.463 9 ↓

Analogs

33727384
33727384
33727385
33727385
39326892
39326892
39326893
39326893
39327100
39327100

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Popular Name: allyl allyl

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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) 2.03 4.55 -23.64 4 8 0 135 415.471 9 ↓
Hi High (pH 8-9.5) 2.03 5.08 -72.6 3 8 -1 138 414.463 9 ↓

Analogs

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Popular Name: Diethyl2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate Diethyl2,6-dimethyl-4-phenyl-1,4…

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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) 3.50 10.88 -77.07 1 5 -1 85 328.388 5 ↓
Mid Mid (pH 6-8) 3.50 10.92 -114.39 0 5 -2 83 327.38 5 ↓

Analogs

627019
627019

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Popular Name: dimethyl dimethyl

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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) 4.97 10.6 -15.7 1 7 0 83 468.344 9 ↓

Analogs

627019
627019

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Popular Name: dimethyl dimethyl

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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) 4.59 9.65 -15.83 1 7 0 83 454.317 8 ↓

Analogs

627019
627019

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Popular Name: dimethyl dimethyl

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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) 5.09 10.47 -15.8 1 7 0 83 468.344 9 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 5.07 9.84 -12.96 1 6 0 74 436.302 8 ↓

Analogs

12402626
12402626

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Popular Name: (4S)-5-acetyl-4-(4-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile (4S)-5-acetyl-4-(4-chlorophenyl)…

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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) 3.47 8.25 -37.46 1 3 -1 53 303.794 2 ↓
Mid Mid (pH 6-8) 3.99 -0.4 -8.66 0 3 0 53 304.802 2 ↓
Mid Mid (pH 6-8) 3.99 1.66 -15.45 0 3 0 53 304.802 2 ↓

Analogs

12402625
12402625

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Popular Name: (4R)-5-acetyl-4-(4-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile (4R)-5-acetyl-4-(4-chlorophenyl)…

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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) 3.47 8.23 -37.44 1 3 -1 53 303.794 2 ↓
Mid Mid (pH 6-8) 3.99 -0.35 -8.33 0 3 0 53 304.802 2 ↓
Mid Mid (pH 6-8) 3.81 -0.48 -7.72 0 3 0 53 304.802 2 ↓

Analogs

8411245
8411245

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Popular Name: ethyl ethyl

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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) 2.67 11.26 -25.22 1 8 0 125 401.444 8 ↓
Mid Mid (pH 6-8) 3.19 10.27 -13.46 0 8 0 125 401.444 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.39 11.18 -20.06 1 5 0 79 390.892 7 ↓
Mid Mid (pH 6-8) 3.91 9.84 -9.83 0 5 0 80 390.892 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.39 11.24 -19.97 1 5 0 79 390.892 7 ↓
Mid Mid (pH 6-8) 3.91 9.94 -10.52 0 5 0 80 390.892 7 ↓

Analogs

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Popular Name: 1-[5-acetyl-4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone 1-[5-acetyl-4-[2-(difluoromethox…

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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 8.14 -13.9 1 4 0 55 335.35 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1620 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1620 0.30 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) 5.14 12.51 -11.8 0 4 0 53 374.431 5 ↓

Analogs

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Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 553 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 553 0.32 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) 4.36 10.21 -14.05 1 6 0 74 373.449 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 661 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 661 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) 5.06 10.53 -11.55 1 4 0 62 342.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2020 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 2020 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) 4.46 10.84 -15.04 1 5 0 65 361.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 208 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 208 0.36 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) 4.75 11.32 -11.3 1 5 0 65 357.45 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 275 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 275 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) 4.65 10.36 -10.88 0 4 0 53 388.748 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7430 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 7430 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) 4.62 9.99 -13.64 1 4 0 62 296.37 5 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.41 Functional ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.36 Functional ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 100 0.41 Functional ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 700 0.36 Functional ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 16 0.45 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) 4.92 10.49 -14.32 1 4 0 62 348.805 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 3200 0.28 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) 4.55 11.2 -14.25 1 6 0 88 368.433 6 ↓

Analogs

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Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 319 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 319 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) 5.50 11.34 -10.75 1 5 0 65 377.868 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2790 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 2790 0.30 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) 5.24 11.49 -12 1 5 0 65 357.45 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 309 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 309 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) 5.71 11.83 -11.07 1 5 0 65 411.42 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2830 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 2830 0.30 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) 4.32 7.96 -13.73 2 6 0 85 359.422 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2570 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 2570 0.30 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) 4.34 7.96 -12.88 2 6 0 85 359.422 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 702 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 702 0.30 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) 5.69 11.84 -12.72 1 5 0 65 411.42 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 201 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 201 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) 4.53 10.72 -16.41 1 4 0 62 346.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O3-tert-butyl O3-tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 621 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 621 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) 4.98 11.25 -12.94 1 5 0 65 377.868 6 ↓

Analogs

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Popular Name: 4-(4-hydroxyphenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(4-hydroxyphenyl)-1-isopropyl-…

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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) 3.17 2.89 -10.76 1 6 0 76 359.422 8 ↓

Analogs

603451
603451

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Popular Name: 1,2,6-trimethyl-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1,2,6-trimethyl-4-(4-propoxyphen…

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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) 4.81 4.31 -13.36 0 6 0 65 373.449 8 ↓

Analogs

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Popular Name: 4-(3-ethoxy-4-hydroxy-phenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-ethoxy-4-hydroxy-phenyl)-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) 1.93 2.53 -14.83 1 8 0 94 391.42 10 ↓

Analogs

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Popular Name: 4-(2,3-dichlorophenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(2,3-dichlorophenyl)-1-(2-meth…

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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) 3.00 3.91 -12.44 0 6 0 65 400.258 8 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-4-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(2-methoxyethyl)-4-(2-methoxyp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 4.27 -13.61 0 7 0 74 361.394 9 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromophenyl)-1-isopropyl-4H…

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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 4.14 -9.38 0 5 0 55 394.265 6 ↓

Analogs

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Popular Name: 4-(4-bromophenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(4-bromophenyl)-1-isopropyl-4H…

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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) 4.46 4.1 -8.95 0 5 0 55 422.319 8 ↓

Analogs

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Popular Name: 1-isopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-isopropyl-4-[4-(trifluoromethy…

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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) 4.55 7.02 -9.33 0 5 0 55 411.42 9 ↓

Analogs

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Popular Name: 4-(3-bromo-5-ethoxy-4-methoxy-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-bromo-5-ethoxy-4-methoxy-ph…

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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) 4.61 4.66 -11.48 0 7 0 74 496.398 11 ↓

Analogs

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Popular Name: 1-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-methyl-4-(3-nitrophenyl)-4H-py…

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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) 2.91 5.08 -14.41 0 8 0 101 360.366 8 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-bromophenyl)-1-methyl-4H-py…

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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) 3.76 3.8 -10.25 0 5 0 55 394.265 7 ↓

Analogs

2881124
2881124

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Popular Name: 1-isopropyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-isopropyl-4-(3-nitrophenyl)-4H…

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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) 2.83 5.42 -13.31 0 8 0 101 360.366 7 ↓

Analogs

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Popular Name: 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-methyl-4-[4-(trifluoromethyl)p…

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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) 3.87 6.72 -10.61 0 5 0 55 383.366 8 ↓

Analogs

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Popular Name: 4-(2-butoxyphenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(2-butoxyphenyl)-1-isopropyl-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.63 5.21 -10.54 0 6 0 65 415.53 12 ↓

Analogs

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Popular Name: 4-(4-chloro-3-nitro-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-chloro-3-nitro-phenyl)-1-is…

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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) 3.46 5.25 -13.23 0 8 0 101 394.811 7 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-1-methyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromophenyl)-1-methyl-4H-py…

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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) 3.01 3.84 -10.6 0 5 0 55 366.211 5 ↓

Analogs

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Popular Name: 4-(4-chloro-3-nitro-phenyl)-1-methyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-chloro-3-nitro-phenyl)-1-me…

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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) 2.79 4.95 -14.72 0 8 0 101 366.757 6 ↓

Analogs

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Popular Name: 4-(3-bromo-4,5-dimethoxy-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-4,5-dimethoxy-phenyl)…

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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) 3.48 10.5 -12.14 0 7 0 74 454.317 8 ↓

Analogs

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Popular Name: 4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-5-ethoxy-4-hydroxy-ph…

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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) 3.58 2.61 -11.91 1 7 0 85 454.317 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-(4-methyl-3-nitro-phenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-methyl-4-(4-methyl-3-nitro-phe…

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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) 3.31 5.27 -14.43 0 8 0 101 374.393 8 ↓

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