UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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…

Find On: PubMed — Wikipedia — Google

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) 3.35 9.5 -11.96 0 2 0 34 296.41 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahyd [(8S,9R,10S,13R,14S,17R)-17-acet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 160 0.34 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 160 0.34 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 160 0.34 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 160 0.34 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 12 0.40 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) 3.88 11.63 -15.89 0 4 0 60 384.516 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahyd [(8S,9R,10S,13R,14R,17R)-17-acet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 160 0.34 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 160 0.34 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 160 0.34 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 160 0.34 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 12 0.40 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) 3.88 11.4 -12.82 0 4 0 60 384.516 3 ↓

Analogs

3830353
3830353
3830354
3830354
3830355
3830355
3830356
3830356
3947571
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-…

Find On: PubMed — Wikipedia — Google

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) 7.68 13.63 -2.2 1 1 0 20 384.648 6 ↓

Analogs

3830353
3830353
3830354
3830354
3830355
3830355
3830356
3830356
3947571
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-…

Find On: PubMed — Wikipedia — Google

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) 7.68 13.57 -2.13 1 1 0 20 384.648 6 ↓

Analogs

3830353
3830353
3830354
3830354
3830355
3830355
3830356
3830356
3947571
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-…

Find On: PubMed — Wikipedia — Google

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) 7.68 13.7 -2.33 1 1 0 20 384.648 6 ↓

Analogs

3830353
3830353
3830354
3830354
3830355
3830355
3830356
3830356
3947571
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-1-[(1S)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-…

Find On: PubMed — Wikipedia — Google

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) 7.68 13.64 -2.31 1 1 0 20 384.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-…

Find On: PubMed — Wikipedia — Google

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) 6.94 13.51 -2.16 1 1 0 20 382.632 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-…

Find On: PubMed — Wikipedia — Google

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) 6.94 13.31 -2.41 1 1 0 20 382.632 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-…

Find On: PubMed — Wikipedia — Google

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) 6.94 13.67 -2.22 1 1 0 20 382.632 5 ↓

Analogs

38791855
38791855
38791856
38791856

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-…

Find On: PubMed — Wikipedia — Google

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) 6.94 13.06 -2.18 1 1 0 20 382.632 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7…

Find On: PubMed — Wikipedia — Google

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) 6.72 14.59 -6.31 1 3 0 47 440.668 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7…

Find On: PubMed — Wikipedia — Google

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) 6.72 14.39 -6.73 1 3 0 47 440.668 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7…

Find On: PubMed — Wikipedia — Google

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) 6.72 14.75 -6.43 1 3 0 47 440.668 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7…

Find On: PubMed — Wikipedia — Google

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) 6.72 14.15 -6.36 1 3 0 47 440.668 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(6-hydroxy-6-methyl-heptyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7a…

Find On: PubMed — Wikipedia — Google

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) 5.82 7.53 -5.73 3 3 0 61 416.646 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 20(17->12beta)-abeo-1alpha,25-dihydroxy-24-dihomo-21-norvitamin D3 20(17->12beta)-abeo-1alpha,25-di…

Find On: PubMed — Wikipedia — Google

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) 6.33 8.34 -5.65 3 3 0 61 430.673 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(8-hydroxy-8-methyl-nonyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H- (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7a…

Find On: PubMed — Wikipedia — Google

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) 6.83 9.1 -5.71 3 3 0 61 444.7 9 ↓

Analogs

33820648
33820648

Draw Identity 99% 90% 80% 70%

Popular Name: Hectorol Hectorol

Find On: PubMed — Wikipedia — Google

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) 6.51 10.78 -3.94 2 2 0 40 412.658 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(E,1S,4R)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7a…

Find On: PubMed — Wikipedia — Google

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) 4.59 7.49 -6.12 3 3 0 61 412.614 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(E,1S,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7a…

Find On: PubMed — Wikipedia — Google

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) 4.59 7.97 -5.5 3 3 0 61 412.614 5 ↓

Analogs

38791568
38791568

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z,7E,22E,24E)-24a,26a,27a-Trihomo-9,10-secocholesta-5,7,10(19),22,24-pentaene-1alpha,3beta,25-triol; 1(S),3(R)-dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene; 1,3-Cyclohexanediol, 5-((1-(6-ethyl (5Z,7E,22E,24E)-24a,26a,27a-Trih…

Find On: PubMed — Wikipedia — Google

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) 6.07 9.4 -5.51 3 3 0 61 454.695 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,5S)-3-[(2E)-2-[(3aR,7aS)-1-[(E,1S)-5-ethyl-5-hydroxy-1-methyl-hept-3-enyl]-7a-methyl-3a,5,6,7 (1R,3Z,5S)-3-[(2E)-2-[(3aR,7aS)-…

Find On: PubMed — Wikipedia — Google

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) 7.05 12.49 -5.08 2 2 0 40 442.659 7 ↓

Analogs

38791653
38791653

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1S,3aS,4E,7a…

Find On: PubMed — Wikipedia — Google

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) 2.99 5.93 -10.35 3 5 0 87 444.612 4 ↓

Analogs

38791653
38791653

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1S,3aR,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1S,3aR,4E,7a…

Find On: PubMed — Wikipedia — Google

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) 2.99 6.13 -10.64 3 5 0 87 444.612 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1R,3aR,4E,7a…

Find On: PubMed — Wikipedia — Google

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) 2.99 6.09 -10.97 3 5 0 87 444.612 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ZK 159222 ZK 159222

Find On: PubMed — Wikipedia — Google

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) 5.47 10.28 -9.39 3 5 0 87 512.731 10 ↓

Analogs

3921872
3921872

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(E,1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7a…

Find On: PubMed — Wikipedia — Google

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) 4.59 7.75 -5.22 3 3 0 61 412.614 5 ↓

Analogs

3830821
3830821

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Methylene-androsta-1,4-diene-3,17-dione 6-Methylene-androsta-1,4-diene-3…

Find On: PubMed — Wikipedia — Google

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) 3.35 9.43 -16.17 0 2 0 34 296.41 0 ↓

Analogs

3830821
3830821

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 3.35 9.75 -11.92 0 2 0 34 296.41 0 ↓

Parameters Provided:

ring.id = 4461
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 = 4461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4461&filter.purchasability=annotated

Embed Link to Results