UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5764397
5764397

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Popular Name: DNC011938 DNC011938

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 2000 0.28 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) 3.65 6.18 -14.39 1 5 0 72 416.587 1 ↓

Analogs

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Popular Name: dimethyl-methylsulfonyl-vinyl-BLAHol dimethyl-methylsulfonyl-vinyl-BL…

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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) 4.14 6.33 -13.58 1 5 0 72 418.603 2 ↓

Analogs

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Popular Name: dimethyl-methylsulfonyl-vinyl-BLAHol dimethyl-methylsulfonyl-vinyl-BL…

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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) 4.14 6.4 -13.43 1 5 0 72 418.603 2 ↓

Analogs

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Popular Name: dimethyl-methylsulfonyl-vinyl-BLAHol dimethyl-methylsulfonyl-vinyl-BL…

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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) 4.14 6.46 -13.22 1 5 0 72 418.603 2 ↓

Analogs

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Popular Name: dimethyl-methylsulfonyl-vinyl-BLAHol dimethyl-methylsulfonyl-vinyl-BL…

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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) 4.14 6.36 -13.37 1 5 0 72 418.603 2 ↓

Analogs

40810809
40810809
40810810
40810810
26174930
26174930
26174934
26174934

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Popular Name: ethyl-dimethyl-methylsulfonyl-BLAHol ethyl-dimethyl-methylsulfonyl-BL…

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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) 4.37 6.41 -13.29 1 5 0 72 420.619 2 ↓

Analogs

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Popular Name: ethyl-dimethyl-methylsulfonyl-BLAHol ethyl-dimethyl-methylsulfonyl-BL…

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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) 4.37 6.18 -13.69 1 5 0 72 420.619 2 ↓

Analogs

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Popular Name: butylsulfonyl-ethynyl-dimethyl-BLAHol butylsulfonyl-ethynyl-dimethyl-B…

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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) 5.09 8.61 -13.59 1 5 0 72 458.668 4 ↓

Analogs

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Popular Name: butylsulfonyl-ethynyl-dimethyl-BLAHol butylsulfonyl-ethynyl-dimethyl-B…

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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) 5.09 8.72 -13.43 1 5 0 72 458.668 4 ↓

Analogs

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Popular Name: ethynyl-dimethyl-propylsulfonyl-BLAHol ethynyl-dimethyl-propylsulfonyl-…

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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) 4.53 7.83 -13.63 1 5 0 72 444.641 3 ↓

Analogs

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Popular Name: ethynyl-dimethyl-propylsulfonyl-BLAHol ethynyl-dimethyl-propylsulfonyl-…

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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) 4.53 7.94 -13.42 1 5 0 72 444.641 3 ↓

Analogs

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Popular Name: ethynyl(dimethyl)BLAHol ethynyl(dimethyl)BLAHol

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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) 4.21 7.36 -7.16 2 3 0 49 338.495 0 ↓
Lo Low (pH 4.5-6) 4.21 7.52 -34.76 3 3 1 50 339.503 0 ↓

Analogs

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Popular Name: ethynyl(dimethyl)BLAHol ethynyl(dimethyl)BLAHol

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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) 4.21 7.41 -7.08 2 3 0 49 338.495 0 ↓
Lo Low (pH 4.5-6) 4.21 7.55 -34.66 3 3 1 50 339.503 0 ↓

Analogs

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Popular Name: ethynyl(dimethyl)BLAHol ethynyl(dimethyl)BLAHol

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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) 4.21 7.46 -7.09 2 3 0 49 338.495 0 ↓
Lo Low (pH 4.5-6) 4.21 7.61 -34.67 3 3 1 50 339.503 0 ↓

Analogs

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Popular Name: ethynyl(dimethyl)BLAHol ethynyl(dimethyl)BLAHol

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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) 4.21 7.32 -7.06 2 3 0 49 338.495 0 ↓
Lo Low (pH 4.5-6) 4.21 7.48 -34.61 3 3 1 50 339.503 0 ↓

Parameters Provided:

ring.id = 52225
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 = 52225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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