UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14618842
14618842
14683238
14683238
14683247
14683247
14683249
14683249
14850343
14850343

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Popular Name: BULBOCAPNINE HYDROCHLORIDE BULBOCAPNINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 740 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 739 0.36 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 739 0.36 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) 3.04 7.23 -50.25 2 5 1 52 326.372 1 ↓
Mid Mid (pH 6-8) 3.04 4.88 -9.97 1 5 0 51 325.364 1 ↓

Analogs

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Popular Name: methoxyBLAHol methoxyBLAHol

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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) 2.80 4.31 -52.48 3 5 1 65 312.345 1 ↓

Analogs

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Popular Name: methoxy-methyl-BLAHol methoxy-methyl-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) 3.01 6.44 -46.92 2 5 1 52 326.372 1 ↓

Analogs

5319
5319

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Popular Name: Nandigerine, N-methyl derivative of Nandigerine, N-methyl derivative of

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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) 3.01 7.18 -50.92 2 5 1 52 326.372 1 ↓
Mid Mid (pH 6-8) 3.01 4.83 -10.2 1 5 0 51 325.364 1 ↓

Analogs

34578224
34578224
1728555
1728555

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Popular Name: (S)-Nandigerine (S)-Nandigerine

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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) 2.77 -2.33 -56.37 3 5 1 64 312.345 1 ↓

Analogs

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Popular Name: BLAHol BLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 4000 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4000 0.36 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) 2.75 4.28 -56.17 3 4 1 55 282.319 0 ↓
Mid Mid (pH 6-8) 2.75 2.97 -8.97 2 4 0 51 281.311 0 ↓

Analogs

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Popular Name: hydroxy(methyl)BLAH hydroxy(methyl)BLAH

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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) -0.80 7.92 -47.72 1 4 1 39 296.346 0 ↓

Parameters Provided:

ring.id = 88
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 = 88 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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