UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

119967
119967
155356
155356
525571
525571
1069133
1069133
3881689
3881689

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Popular Name: 3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione 3,5a,9-trimethyl-3a,5,5a,9b-tetr…

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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) 1.31 7.84 -13.76 0 3 0 43 246.306 0 ↓

Analogs

31284427
31284427

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Popular Name: [2-(fluoro-hydroxy-tetramethyl-oxo-BLAHyl)-2-oxo-ethyl] [2-(fluoro-hydroxy-tetramethyl-o…

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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) 3.26 9.37 -14.1 1 7 0 99 476.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren [(8S,9S,10S,13S,14S)-13-methyl-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) 2.55 9.65 -15.23 0 4 0 60 328.408 2 ↓

Analogs

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Popular Name: BRD-K58098351-001-01-3 BRD-K58098351-001-01-3

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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) 2.57 5.23 -7.9 1 2 0 37 232.323 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 12-Deoxyaklanonic acid; C12420 12-Deoxyaklanonic acid; C12420

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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) 3.06 6.88 -126.45 2 7 -2 138 380.352 5 ↓
Hi High (pH 8-9.5) 2.31 11.65 -233.44 0 7 -3 137 379.344 6 ↓
Hi High (pH 8-9.5) 3.06 9.59 -258.91 1 7 -3 141 379.344 5 ↓

Analogs

5758815
5758815

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Popular Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena (8S,9S,10R,13S,14S)-10,13-dimeth…

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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) 4.45 10.57 -7.97 0 1 0 17 282.427 0 ↓

Analogs

12496631
12496631

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclo (6R,8S,9S,10R,13S,14S)-6-hydroxy…

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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) 3.53 7.6 -6.98 1 2 0 37 298.426 0 ↓

Analogs

12496631
12496631

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Popular Name: (6R,8S,9S,10R,13R,14S)-6-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthre (6R,8S,9S,10R,13R,14S)-6-hydroxy…

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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) 3.20 7.04 -7.04 1 2 0 37 284.399 0 ↓

Analogs

968376
968376
3830821
3830821

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13R,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthre (8S,9S,10R,13R,14S)-10,13-dimeth…

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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) 3.35 9.5 -11.96 0 2 0 34 296.41 0 ↓

Analogs

538220
538220
3831035
3831035

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro (8S,9S,10S,13S,14R,17S)-17-hydro…

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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) 1.41 4.69 -17.22 2 5 0 92 358.434 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-oc [2-[(8S,9S,10R,11S,13S,14S,16R,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) 2.77 7.92 -14.81 2 6 0 101 416.514 4 ↓

Analogs

8036054
8036054

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Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 7.27 -21.05 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

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Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 7.38 -20.46 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

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Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 8.01 -22.19 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

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Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 7.25 -22.74 2 5 0 92 500.579 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2-chloroacetyl)-trimethyl-oxo-BLAHyl] [(2-chloroacetyl)-trimethyl-oxo-…

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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) 4.14 12.15 -17.01 0 6 0 86 484.976 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-(diethylaminomethylene)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimeth [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 7.73 -14.36 2 9 0 123 503.592 7 ↓
Mid Mid (pH 6-8) 2.23 8.78 -53.01 1 9 -1 125 502.584 7 ↓

Analogs

38269708
38269708

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Popular Name: (1S,3aR,6Z,9S,9aR,10R,11aS)-6-(diethylaminomethylene)-1,5,10-trihydroxy-9-(methoxymethyl)-9a,11a-dim (1S,3aR,6Z,9S,9aR,10R,11aS)-6-(d…

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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) 1.53 4.12 -15.91 3 8 0 117 461.555 5 ↓
Hi High (pH 8-9.5) 1.53 5.7 -108.36 1 8 -2 122 459.539 5 ↓
Mid Mid (pH 6-8) 1.53 4.92 -62.01 2 8 -1 119 460.547 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[tert-butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)- [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 8.7 -58.42 1 9 -1 125 516.611 6 ↓
Mid Mid (pH 6-8) 2.67 7.88 -13.4 2 9 0 123 517.619 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[[tert-butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)- [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 8.68 -55.56 1 9 -1 125 516.611 6 ↓
Mid Mid (pH 6-8) 2.67 7.85 -12.94 2 9 0 123 517.619 6 ↓

Analogs

42875406
42875406

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Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11 [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.46 -54.46 1 9 -1 125 516.611 8 ↓
Mid Mid (pH 6-8) 2.92 8.67 -11.37 2 9 0 123 517.619 8 ↓

Analogs

42875406
42875406

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[[butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11 [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.41 -51.86 1 9 -1 125 516.611 8 ↓
Mid Mid (pH 6-8) 2.92 8.6 -11.04 2 9 0 123 517.619 8 ↓

Analogs

38270675
38270675

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Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-6-(pyrrolidin [(1S,3aS,6Z,9S,9aR,10R,11aS)-1,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 7.25 -14.14 2 9 0 123 501.576 5 ↓
Mid Mid (pH 6-8) 1.88 8.05 -58.99 1 9 -1 125 500.568 5 ↓

Analogs

38270675
38270675

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-6-(pyrrolidin [(1S,3aR,6Z,9S,9aR,10R,11aS)-1,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 7.23 -13.74 2 9 0 123 501.576 5 ↓
Mid Mid (pH 6-8) 1.88 8 -56.16 1 9 -1 125 500.568 5 ↓

Analogs

35904345
35904345

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Popular Name: [(3aS,6E,9S,9aR,10R,11aS)-6-[(diallylamino)methylene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1, [(3aS,6E,9S,9aR,10R,11aS)-6-[(di…

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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) 2.58 12.76 -43.19 0 9 -1 122 524.59 9 ↓
Mid Mid (pH 6-8) 2.58 12.01 -13.67 1 9 0 119 525.598 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methyl-amino]methylene]-1,5,10-trihydroxy-9- (1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 6.89 -76.26 3 9 0 124 504.624 7 ↓
Mid Mid (pH 6-8) 1.08 6.09 -52.31 4 9 1 121 505.632 7 ↓
Mid Mid (pH 6-8) 1.08 6.04 -71.93 3 9 0 124 504.624 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aS,6E,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-6-(morpholinomethylene) [(1S,3aS,6E,9S,9aR,10R,11aS)-1,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 7.14 -54.23 1 10 -1 135 516.567 5 ↓
Mid Mid (pH 6-8) 1.33 6.32 -14.7 2 10 0 132 517.575 5 ↓

Analogs

36159590
36159590
36159593
36159593
36159597
36159597
38432300
38432300
43279037
43279037

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Popular Name: O5-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 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) 3.78 12.98 -22.22 1 7 0 107 553.067 10 ↓

Analogs

36159593
36159593
36159597
36159597
38432300
38432300
43279037
43279037
43279039
43279039

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 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) 3.78 13.4 -21.16 1 7 0 107 553.067 10 ↓

Analogs

36159597
36159597
38432300
38432300
43279037
43279037
43279039
43279039
43279041
43279041

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13R,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13R,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 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) 3.78 13.57 -19.8 1 7 0 107 553.067 10 ↓

Analogs

38432300
38432300
43279037
43279037
43279039
43279039
43279041
43279041
43279043
43279043

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13R,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13R,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 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) 3.78 12.3 -22.59 1 7 0 107 553.067 10 ↓

Analogs

36159607
36159607
36159612
36159612
36159616
36159616
36159621
36159621
36159625
36159625

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.41 -17.47 1 7 0 107 525.013 8 ↓

Analogs

36159612
36159612
36159616
36159616
36159621
36159621
36159625
36159625
36159629
36159629

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.72 -15.26 1 7 0 107 525.013 8 ↓

Analogs

36159616
36159616
36159621
36159621
36159625
36159625
36159629
36159629
43278823
43278823

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.31 -14.82 1 7 0 107 525.013 8 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 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) 3.63 13.04 -17.12 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 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) 3.63 13.24 -16.24 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 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) 3.63 13.35 -14.94 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 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) 3.63 12.94 -14.46 1 7 0 107 553.067 9 ↓

Analogs

36159638
36159638
36159642
36159642
59940808
59940808
59940809
59940809
59940810
59940810

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-hydroxy-dimethyl-[(S)-methylsulfinyl]-propyl-BLAHone fluoro-hydroxy-dimethyl-[(S)-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 0.38 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 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) 2.94 6.73 -18.59 1 5 0 73 452.588 3 ↓

Analogs

36159642
36159642
59940808
59940808
59940809
59940809
59940810
59940810
59940811
59940811

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-hydroxy-dimethyl-[(S)-methylsulfinyl]-propyl-BLAHone fluoro-hydroxy-dimethyl-[(S)-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 0.38 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 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) 2.94 6.99 -14.45 1 5 0 73 452.588 3 ↓

Analogs

59940808
59940808
59940809
59940809
59940810
59940810
59940811
59940811
36159633
36159633

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-hydroxy-dimethyl-[(S)-methylsulfinyl]-propyl-BLAHone fluoro-hydroxy-dimethyl-[(S)-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 0.38 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 3.2 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) 2.94 6.38 -22.16 1 5 0 73 452.588 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl(dioxo)dispiro[BLAH]carbaldehyde dimethyl(dioxo)dispiro[BLAH]carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1200 0.27 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1200 0.27 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) 2.26 7.6 -23.54 0 7 0 88 428.481 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl(dioxo)dispiro[BLAH]carbaldehyde dimethyl(dioxo)dispiro[BLAH]carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1200 0.27 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1200 0.27 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) 2.26 7.73 -24.81 0 7 0 88 428.481 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl(dioxo)dispiro[BLAH]carbaldehyde dimethyl(dioxo)dispiro[BLAH]carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 1200 0.27 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 1200 0.27 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) 2.26 6.43 -20.59 0 7 0 88 428.481 1 ↓

Analogs

1322099
1322099
3830285
3830285

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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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) 2.06 3.19 -12.39 3 5 0 95 392.467 2 ↓

Analogs

601318
601318
608144
608144
3830334
3830334

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(2-hydroxyacetyl)-dimethyl-propyl-BLAHone hydroxy-(2-hydroxyacetyl)-dimeth…

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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) 3.19 5.79 -13.74 2 6 0 93 430.541 4 ↓

Analogs

601318
601318
608144
608144
3830334
3830334

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(2-hydroxyacetyl)-dimethyl-propyl-BLAHone hydroxy-(2-hydroxyacetyl)-dimeth…

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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) 3.19 5.79 -13.22 2 6 0 93 430.541 4 ↓

Analogs

601318
601318
608144
608144
3830334
3830334

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(2-hydroxyacetyl)-dimethyl-propyl-BLAHone hydroxy-(2-hydroxyacetyl)-dimeth…

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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) 3.19 5.79 -13.44 2 6 0 93 430.541 4 ↓

Analogs

601318
601318
608144
608144
3830334
3830334

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-(2-hydroxyacetyl)-dimethyl-propyl-BLAHone hydroxy-(2-hydroxyacetyl)-dimeth…

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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) 3.19 5.92 -15.87 2 6 0 93 430.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxo-propyl]-3,5-dimethoxy-cyclohexa-2,5-dien-1-one 4-hydroxy-4-[3-(4-hydroxyphenyl)…

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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) -0.99 2.5 -14.63 2 6 0 93 318.325 6 ↓

Parameters Provided:

ring.id = 461
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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