UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8S,13R,14S)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (8S,13R,14S)-13-methyl-2,6,7,8,1…

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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) 3.55 10.07 -6.7 0 1 0 17 254.373 0 ↓

Analogs

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Popular Name: (2R,10aR)-2,6-dihydroxy-1,1,7-trimethyl-10,10a-dihydro-2H-phenanthrene-3,9-dione (2R,10aR)-2,6-dihydroxy-1,1,7-tr…

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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) 2.03 2.71 -9.31 2 4 0 75 286.327 0 ↓
Hi High (pH 8-9.5) 2.03 3.49 -45.15 1 4 -1 77 285.319 0 ↓
Hi High (pH 8-9.5) 2.03 3.49 -45.16 1 4 -1 77 285.319 0 ↓

Analogs

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Popular Name: (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1 (2R,3S,4S,5R,6R)-3,4,5-trihydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.17 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 2800 0.17 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 550 0.19 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) 3.92 10.01 -74.76 4 9 0 151 632.774 7 ↓
Lo Low (pH 4.5-6) 3.92 10.45 -67.51 5 9 0 152 633.782 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1 (2R,3S,4S,5R,6S)-3,4,5-trihydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.17 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 2800 0.17 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 550 0.19 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) 3.92 9.72 -60.16 4 9 -1 151 632.774 7 ↓
Lo Low (pH 4.5-6) 3.92 10.15 -72.51 5 9 0 152 633.782 7 ↓

Analogs

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Popular Name: (8R,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12, (8R,11R,13S,14S,17R)-17-hydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.17 0.44 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.17 0.44 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.1 0.45 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) 5.35 10.68 -10.5 2 3 0 49 415.577 2 ↓
Lo Low (pH 4.5-6) 5.35 11.23 -45.85 3 3 1 54 416.585 2 ↓

Analogs

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Popular Name: 3-[4-[(8R,11R,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahy 3-[4-[(8R,11R,13S,14S,17R)-17-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.29 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 34 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 34 0.29 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 34 0.29 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 34 0.29 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) 5.11 13.89 -53.41 1 5 -1 81 486.632 5 ↓
Mid Mid (pH 6-8) 5.11 14.33 -54.08 2 5 0 82 487.64 5 ↓

Analogs

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Popular Name: 6-[4-[(8R,11R,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahy 6-[4-[(8R,11R,13S,14S,17R)-17-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.44 0.34 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.44 0.34 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.44 0.34 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) 6.39 16.27 -56.03 1 5 -1 81 528.713 8 ↓
Mid Mid (pH 6-8) 6.39 16.69 -70.84 2 5 0 82 529.721 8 ↓
Lo Low (pH 4.5-6) 6.39 14.71 -78.05 3 5 0 79 530.729 8 ↓

Analogs

44352463
44352463
44359735
44359735
53276052
53276052

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Popular Name: (8S,11R,13S,14S,17S)-11-[4-[hexyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8 (8S,11R,13S,14S,17S)-11-[4-[hexy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.18 0.37 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) 8.04 16.18 -9.58 1 3 0 41 499.739 7 ↓

Analogs

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Popular Name: (4R,4aR,5aR,11aS,12aR)-11a-chloro-4-(dimethylamino)-3,10,12a-trihydroxy-6-methylene-1,11,12-trioxo-4 (4R,4aR,5aR,11aS,12aR)-11a-chlor…

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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) -0.40 4.17 -93.88 4 9 -1 165 459.862 2 ↓
Hi High (pH 8-9.5) -0.40 3.14 -198.71 2 9 -3 167 457.846 2 ↓
Hi High (pH 8-9.5) -0.40 2.48 -122.36 3 9 -2 164 458.854 2 ↓

Analogs

13736663
13736663

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Popular Name: (4S,4aR,5aR,11aS,12aR)-11a-chloro-4-(dimethylamino)-3,10,12a-trihydroxy-6-methylene-1,11,12-trioxo-4 (4S,4aR,5aR,11aS,12aR)-11a-chlor…

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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) -0.40 4.64 -75.29 4 9 -1 165 459.862 2 ↓
Hi High (pH 8-9.5) -0.40 4.45 -198.54 2 9 -3 167 457.846 2 ↓
Hi High (pH 8-9.5) -0.40 3.82 -126.75 3 9 -2 164 458.854 2 ↓

Analogs

968322
968322
2100511
2100511
3814382
3814382

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Popular Name: (8S,11R,13R,14S,17R)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12, (8S,11R,13R,14S,17R)-11-(4-dimet…

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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) 5.60 12.63 -10.36 1 3 0 41 429.604 2 ↓

Parameters Provided:

ring.id = 14369
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 = 14369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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