UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

103267
103267
338465
338465
490748
490748
490749
490749
538222
538222

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Popular Name: androst-5-en-17-one, 3-(acetyloxy)- androst-5-en-17-one, 3-(acetyloxy)-

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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) 3.95 3.21 -9.18 0 3 0 43 330.468 2 ↓

Analogs

103267
103267
338465
338465
490748
490748
490749
490749
538222
538222

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Popular Name: androst-5-en-17-one, 3-(acetyloxy)- androst-5-en-17-one, 3-(acetyloxy)-

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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) 3.95 3.26 -9.14 0 3 0 43 330.468 2 ↓

Analogs

2380092
2380092

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Popular Name: androst-5-en-17-one, 3-(acetyloxy)- androst-5-en-17-one, 3-(acetyloxy)-

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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) 3.95 3.4 -8.94 0 3 0 43 330.468 2 ↓

Analogs

12402592
12402592
12402593
12402593
12402594
12402594
4096636
4096636

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10S,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyc (3S,8R,9S,10S,13R,14R,16R)-3,16-…

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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) 2.33 3.63 -7.44 2 3 0 58 304.43 0 ↓
Ref Reference (pH 7) 2.33 3.6 -6.12 2 3 0 58 304.43 0 ↓

Analogs

12402593
12402593
12402594
12402594
12402591
12402591
4096636
4096636

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10R,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyc (3S,8R,9S,10R,13R,14R,16R)-3,16-…

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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) 2.33 -3.06 -6.06 2 3 0 58 304.43 0 ↓

Analogs

12402594
12402594
12402591
12402591
12402592
12402592

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10S,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyc (3R,8R,9S,10S,13R,14R,16R)-3,16-…

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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) 2.33 3.93 -6.99 2 3 0 58 304.43 0 ↓
Ref Reference (pH 7) 2.33 3.88 -5.81 2 3 0 58 304.43 0 ↓

Analogs

12402591
12402591
12402592
12402592

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10R,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyc (3R,8R,9S,10R,13R,14R,16R)-3,16-…

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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) 2.33 3.74 -6.59 2 3 0 58 304.43 0 ↓
Ref Reference (pH 7) 2.33 3.72 -5.94 2 3 0 58 304.43 0 ↓

Analogs

33747080
33747080
33747082
33747082
34596096
34596096
34596097
34596097
36371704
36371704

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10S,13R,14S)-10,13-dimethyl-3-[(2R)-tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16- (3S,8R,9R,10S,13R,14S)-10,13-dim…

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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) 4.73 11.58 -6.46 0 3 0 36 372.549 2 ↓

Analogs

33747080
33747080
33747082
33747082
34596096
34596096
34596097
34596097
36371704
36371704

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10S,13S,14S)-10,13-dimethyl-3-[(2R)-tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16- (3S,8R,9R,10S,13S,14S)-10,13-dim…

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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) 4.73 11.65 -5.99 0 3 0 36 372.549 2 ↓

Analogs

33747080
33747080
33747082
33747082
34596096
34596096
34596097
34596097
36371704
36371704

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[(2R)-tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16- (3S,8R,9S,10S,13R,14S)-10,13-dim…

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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) 4.73 11.66 -7.07 0 3 0 36 372.549 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16- (3S,8R,9S,10S,13S,14S)-10,13-dim…

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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) 4.73 11.51 -6.79 0 3 0 36 372.549 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8R,9S,10S,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a (4R,8R,9S,10S,13S,14S)-4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 860 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 860 0.40 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 860 0.40 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) 3.48 6.93 -6.53 1 2 0 37 288.431 0 ↓

Analogs

13737744
13737744

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Popular Name: (8R,9S,10S,13R,14R,16R)-16-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a (8R,9S,10S,13R,14R,16R)-16-bromo…

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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) 5.08 10.81 -3.77 0 1 0 17 351.328 0 ↓

Analogs

13737744
13737744

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Popular Name: (8R,9S,10R,13R,14R,16R)-16-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a (8R,9S,10R,13R,14R,16R)-16-bromo…

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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) 5.08 10.81 -3.81 0 1 0 17 351.328 0 ↓

Analogs

13737744
13737744

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,13R,14R,16R)-16-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a (8S,9S,10S,13R,14R,16R)-16-bromo…

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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) 5.08 11 -3.96 0 1 0 17 351.328 0 ↓

Analogs

13737744
13737744

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13R,14R,16R)-16-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a (8S,9S,10R,13R,14R,16R)-16-bromo…

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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) 5.08 10.81 -4 0 1 0 17 351.328 0 ↓

Parameters Provided:

ring.id = 68070
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 = 68070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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