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Analogs

33957294
33957294

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Popular Name: 3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime; C15366; Estrone 16-oxime 3-Hydroxyestra-1,3,5(10)-triene-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 1100 0.38 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 1100 0.38 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) 2.59 4.98 -12.35 2 4 0 70 299.37 0 ↓

Analogs

16578213
16578213

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Popular Name: 2-[[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]amino]guanidine 2-[[(1S,4R)-4,7,7-trimethyl-3-ox…

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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) 0.53 4.38 -46.11 3 5 -1 91 221.284 1 ↓
Hi High (pH 8-9.5) 0.66 4.51 -9.16 4 5 0 91 222.292 2 ↓
Hi High (pH 8-9.5) 0.66 4.56 -28.3 5 5 1 93 223.3 2 ↓

Analogs

16578210
16578210

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Popular Name: 2-[[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]amino]guanidine 2-[[(1R,4S)-4,7,7-trimethyl-3-ox…

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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) 0.53 4.38 -46.13 3 5 -1 91 221.284 1 ↓
Hi High (pH 8-9.5) 0.66 4.56 -28.29 5 5 1 93 223.3 2 ↓
Hi High (pH 8-9.5) 0.66 4.51 -9.18 4 5 0 91 222.292 2 ↓

Analogs

16578217
16578217

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Popular Name: 1,1-dimethyl-3-[[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]amino]thiourea 1,1-dimethyl-3-[[(1S,4R)-4,7,7-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) 2.02 7.51 -16 1 4 0 45 267.398 3 ↓

Analogs

16578214
16578214

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Popular Name: 1,1-dimethyl-3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]amino]thiourea 1,1-dimethyl-3-[[(1R,4S)-4,7,7-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) 2.02 7.51 -15.95 1 4 0 45 267.398 3 ↓

Parameters Provided:

ring.id = 151035
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 = 151035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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