UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -0.58 -136.19 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.57 -76.14 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.45 -90.08 7 15 -1 252 549.465 7 ↓

Analogs

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Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -0.73 -136.61 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.72 -76.83 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.6 -88.49 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -1.55 -135.05 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.54 -75.15 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.42 -88.58 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -1.46 -135.55 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.34 -88.04 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.45 -75.64 7 15 -1 252 549.465 7 ↓

Analogs

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Popular Name: 3-Methoxytyramine-betaxanthin; C17754 3-Methoxytyramine-betaxanthin; 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) -0.65 5.39 -100.08 3 8 -1 136 359.358 7 ↓
Lo Low (pH 4.5-6) -0.65 3.38 -56.26 4 8 0 133 360.366 7 ↓
Lo Low (pH 4.5-6) -0.65 3.54 -53.66 4 8 0 133 360.366 7 ↓

Analogs

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Popular Name: 2-Descarboxy-betanidin; C17757 2-Descarboxy-betanidin; C17757

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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 4.37 -86.91 3 8 -1 136 343.315 3 ↓
Lo Low (pH 4.5-6) -4.73 2.39 -45.82 4 8 0 133 344.323 3 ↓

Analogs

3941676
3941676

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Popular Name: (5S)-5-(4-chlorophenyl)-2,2-dimethyl-4-methylene-3,5-dihydro-1H-chromeno[3,4-f]quinoline (5S)-5-(4-chlorophenyl)-2,2-dime…

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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 2), Eukaryotic Eukaryotes 1755 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 124 0.35 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) 6.84 12.05 -7.73 1 2 0 21 387.91 1 ↓

Analogs

3941676
3941676

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Popular Name: (5R)-5-(4-chlorophenyl)-2,2-dimethyl-4-methylene-3,5-dihydro-1H-chromeno[3,4-f]quinoline (5R)-5-(4-chlorophenyl)-2,2-dime…

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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 2), Eukaryotic Eukaryotes 1755 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 124 0.35 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) 6.84 12.47 -5.93 1 2 0 21 387.91 1 ↓

Analogs

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Popular Name: (E)-3-[4-[(4-nitrophenyl)methylene]-1-piperidyl]-1-phenyl-prop-2-en-1-one (E)-3-[4-[(4-nitrophenyl)methyle…

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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) 4.32 12.92 -31.87 0 5 0 66 348.402 6 ↓
Mid Mid (pH 6-8) 4.32 12.96 -30.26 0 5 0 66 348.402 6 ↓

Analogs

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Popular Name: (E)-3-[4-[(4-nitrophenyl)methylene]-1-piperidyl]-1-(p-tolyl)prop-2-en-1-one (E)-3-[4-[(4-nitrophenyl)methyle…

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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) 4.77 13.6 -31.78 0 5 0 66 362.429 6 ↓
Mid Mid (pH 6-8) 4.77 13.63 -30.14 0 5 0 66 362.429 6 ↓

Analogs

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Popular Name: (E)-1-(4-ethylphenyl)-3-[4-[(4-nitrophenyl)methylene]-1-piperidyl]prop-2-en-1-one (E)-1-(4-ethylphenyl)-3-[4-[(4-n…

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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) 5.23 14.35 -31.65 0 5 0 66 376.456 7 ↓
Mid Mid (pH 6-8) 5.23 14.39 -30 0 5 0 66 376.456 7 ↓

Parameters Provided:

ring.id = 41022
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 = 41022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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