UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4797993
4797993

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Popular Name: (4-chlorophenyl)-[2,6-dimethyl-4-(p-tolylamino)-3,4-dihydro-2H-quinolin-1-yl]-methanone (4-chlorophenyl)-[2,6-dimethyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2150 0.27 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) 6.48 0.37 -5.11 1 3 0 32 404.941 3 ↓

Analogs

6266257
6266257
6266331
6266331
6268315
6268315
6268386
6268386

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Popular Name: [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-chlorophenyl)methanone [(2R,4S)-4-anilino-2-methyl-3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.31 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) 5.60 -0.2 -5.54 1 3 0 32 376.887 3 ↓

Analogs

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Popular Name: [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone [(2R,4S)-4-anilino-2-methyl-3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 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) 4.96 -0.04 -8.7 1 4 0 41 372.468 4 ↓

Analogs

37009625
37009625
37009626
37009626

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Popular Name: N-[1-(3-fluorobenzoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenylamine N-[1-(3-fluorobenzoyl)-2-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.32 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) 5.07 0.68 -7.49 1 3 0 32 360.432 3 ↓

Analogs

647315
647315
647317
647317
647318
647318

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Popular Name: 1-(4-methoxybenzoyl)-2,6-dimethyl-N-(4-methylphenyl)-1,2,3,4-tetrahydro-4-quinolinamine 1-(4-methoxybenzoyl)-2,6-dimethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5320 0.25 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) 5.86 0.56 -6.84 1 4 0 41 400.522 4 ↓

Analogs

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Popular Name: [(2R,4S)-2,6-dimethyl-4-(p-toluidino)-3,4-dihydro-2H-quinolin-1-yl]-(3-fluorophenyl)methanone [(2R,4S)-2,6-dimethyl-4-(p-tolui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.27 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) 5.94 1.32 -7.55 1 3 0 32 388.486 3 ↓

Analogs

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Popular Name: 4-Anilino-1-benzoyl-2-methyl-1,2,3,4-tetrahydroquinoline 4-Anilino-1-benzoyl-2-methyl-1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.32 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) 4.93 -0.05 -6.99 1 3 0 32 342.442 3 ↓

Analogs

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Popular Name: [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(p-tolyl)methanone [(2R,4S)-4-anilino-2-methyl-3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.31 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) 5.38 0.27 -6.75 1 3 0 32 356.469 3 ↓

Analogs

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Popular Name: [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone [(2R,4S)-4-anilino-2-methyl-3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-1-E Ecdysone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1430 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) 4.98 -0.11 -6.86 1 4 0 41 372.468 4 ↓

Parameters Provided:

annotation.name = ECR_AEDAE
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ECR\\_AEDAE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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