UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36152796
36152796
45299889
45299889
59761225
59761225
59761228
59761228
13761797
13761797

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9S,10R,13S,14S,17S)-17-(diisopropylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-do (5S,8S,9S,10R,13S,14S,17S)-17-(d…

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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 70 0.32 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 70 0.32 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 30 0.34 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 70 0.32 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 30 0.34 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 70 0.32 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 30 0.34 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 70 0.32 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 30 0.34 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) 5.40 14.03 -53.72 0 4 -1 60 428.637 4 ↓
Mid Mid (pH 6-8) 5.40 11.97 -9.76 1 4 0 58 429.645 4 ↓

Analogs

45299889
45299889
59761225
59761225
59761228
59761228
36152789
36152789

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9S,10R,13S,14R,17S)-17-(diisopropylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-do (5S,8S,9S,10R,13S,14R,17S)-17-(d…

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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 70 0.32 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 70 0.32 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 30 0.34 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 70 0.32 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 30 0.34 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 70 0.32 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 30 0.34 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 70 0.32 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 30 0.34 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) 5.40 13.79 -54.42 0 4 -1 60 428.637 4 ↓
Mid Mid (pH 6-8) 5.40 11.78 -9.99 1 4 0 58 429.645 4 ↓

Analogs

36152899
36152899
38158396
38158396
45289969
45289969
34541920
34541920
13761798
13761798

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10R,13S,14R,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dod (5S,8R,9S,10R,13S,14R,17S)-17-(t…

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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) 5.00 11.69 -54.77 1 4 -1 69 400.583 3 ↓
Mid Mid (pH 6-8) 5.00 9.69 -10.61 2 4 0 66 401.591 3 ↓

Analogs

38158396
38158396
45289969
45289969
34541920
34541920
36152891
36152891

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9S,10R,13S,14R,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dod (5S,8S,9S,10R,13S,14R,17S)-17-(t…

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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) 5.00 11.45 -54.78 1 4 -1 69 400.583 3 ↓
Mid Mid (pH 6-8) 5.00 9.45 -10.11 2 4 0 66 401.591 3 ↓

Analogs

36152929
36152929
45289436
45289436
13761801
13761801
28017517
28017517

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13S,14S,17S)-17-(diisopropylcarbamoyl)-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15 (5R,8R,9S,10R,13S,14S,17S)-17-(d…

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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 35 0.33 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.33 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 26 0.33 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.33 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 26 0.33 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.33 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 26 0.33 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.33 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 26 0.33 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) 5.43 13.98 -57.62 0 4 -1 60 446.627 4 ↓
Mid Mid (pH 6-8) 5.43 11.99 -12.76 1 4 0 58 447.635 4 ↓

Analogs

45289436
45289436
36152924
36152924

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13S,14R,17S)-17-(diisopropylcarbamoyl)-4-fluoro-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15 (5R,8R,9S,10R,13S,14R,17S)-17-(d…

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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 35 0.33 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.33 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 26 0.33 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.33 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 26 0.33 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.33 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 26 0.33 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.33 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 26 0.33 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) 5.43 13.76 -58.56 0 4 -1 60 446.627 4 ↓
Mid Mid (pH 6-8) 5.43 11.77 -13.07 1 4 0 58 447.635 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S,8S,9S,10R,13S,14S,17S)-17-(diisopropylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17 2-[(5S,8S,9S,10R,13S,14S,17S)-17…

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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) 5.67 14.78 -50.44 0 4 -1 60 442.664 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S,8S,9S,10R,13S,14R,17S)-17-(diisopropylcarbamoyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17 2-[(5S,8S,9S,10R,13S,14R,17S)-17…

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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) 5.67 14.5 -51.59 0 4 -1 60 442.664 5 ↓

Parameters Provided:

ring.id = 73878
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 = 73878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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