UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E)-2-cyano-2-[(cyclohexylamino)BLAHylidene]acetamide (2E)-2-cyano-2-[(cyclohexylamino…

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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) 6.91 9.15 -10.65 3 6 0 95 457.622 3 ↓
Mid Mid (pH 6-8) 7.23 7.51 -39.22 2 6 0 98 456.614 3 ↓
Lo Low (pH 4.5-6) 2.48 9.23 -22.19 3 6 0 94 458.63 3 ↓

Analogs

36188745
36188745
36188748
36188748
60193412
60193412
60193415
60193415
60193418
60193418

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Popular Name: (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-(1,1,3,3-tetramethylbutyl)-1,2,3,3a,3b,4,5,8,9,9b, (1S,3aS,3bR,9aR,9bS,11aS)-9a,11a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 150 0.31 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 150 0.31 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) 5.56 11.51 -12.95 2 4 0 58 428.661 4 ↓

Analogs

60193476
60193476
60193544
60193544
60193547
60193547
60193654
60193654
60193656
60193656

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Popular Name: (1S,3aS,3bR,9aR,9bS,11aS)-N-(3,3-dimethylbutyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-d (1S,3aS,3bR,9aR,9bS,11aS)-N-(3,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 8.3 0.39 Binding ≤ 1μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 8.3 0.39 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) 4.75 9.18 -14.74 2 4 0 58 400.607 4 ↓

Analogs

3916111
3916111

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Popular Name: (1S,3aS,3bR,9aR,9bS,11aS)-N-[2-tert-butyl-5-(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a, (1S,3aS,3bR,9aR,9bS,11aS)-N-[2-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS1-2-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.22 Binding ≤ 10μM
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.22 Binding ≤ 10μM
3BHS5-1-E 3-beta-hydroxysteroid Dehydrogenase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.26 Binding ≤ 10μM
3BHS7-1-E 3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.22 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 140 0.26 Binding ≤ 1μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 140 0.26 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 0.1 0.38 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.8 0.30 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.38 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.17 0.37 Binding ≤ 1μM
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 140 0.26 Binding ≤ 10μM
3BHS7_HUMAN Q9H2F3 3-beta-hydroxysteroid Dehydrogenase Type VII, Human 1600 0.22 Binding ≤ 10μM
3BHS1_HUMAN P14060 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human 1600 0.22 Binding ≤ 10μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 140 0.26 Binding ≤ 10μM
3BHS2_HUMAN P26439 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human 1600 0.22 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 8.8 0.30 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 0.1 0.38 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.17 0.37 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 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) 7.01 13.46 -17.28 2 4 0 58 516.648 4 ↓

Analogs

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Popular Name: (2S)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carbaldehyde (2S)-1-[(1-ethylimidazol-2-yl)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) 0.84 5.87 -43.46 0 4 -1 44 220.296 3 ↓
Hi High (pH 8-9.5) 0.99 4.72 -8.39 0 4 0 38 221.304 4 ↓
Mid Mid (pH 6-8) 0.99 5.91 -30.71 1 4 1 39 222.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 7,8,9,10-tetrahydropyrido[2,1-c]…

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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) 2.21 4.68 -16.87 0 4 0 61 260.318 0 ↓

Analogs

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Popular Name: 2-methyl-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-methyl-7,8,9,10-tetrahydropyri…

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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) 2.64 5.33 -16.11 0 4 0 61 274.345 0 ↓

Analogs

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Popular Name: 3-methyl-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-methyl-7,8,9,10-tetrahydropyri…

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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) 2.64 5.34 -16.45 0 4 0 61 274.345 0 ↓

Analogs

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Popular Name: 2-fluoro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-fluoro-7,8,9,10-tetrahydropyri…

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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) 2.35 4.74 -13.91 0 4 0 61 278.308 0 ↓

Analogs

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Popular Name: 3-fluoro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-fluoro-7,8,9,10-tetrahydropyri…

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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) 2.35 4.73 -16.83 0 4 0 61 278.308 0 ↓

Analogs

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Popular Name: 2-chloro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-chloro-7,8,9,10-tetrahydropyri…

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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) 2.87 5.18 -13.8 0 4 0 61 294.763 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-chloro-7,8,9,10-tetrahydropyri…

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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) 2.87 5.18 -16.27 0 4 0 61 294.763 0 ↓

Analogs

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Popular Name: 2-bromo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-bromo-7,8,9,10-tetrahydropyrid…

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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 5.28 -13.63 0 4 0 61 339.214 0 ↓

Analogs

35462512
35462512

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carboxylate 5,5-dioxide methyl 7,8,9,10-tetrahydropyrido…

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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) 2.29 5.01 -16.91 0 5 0 64 293.344 2 ↓

Parameters Provided:

ring.id = 44705
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 = 44705 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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