UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Ergotamine Ergotamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.27 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.8 0.30 Binding ≤ 1μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 14 0.26 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.8 0.30 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 14 0.26 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) 2.08 7.36 -18.87 3 10 0 118 581.673 4 ↓
Hi High (pH 8-9.5) 2.08 7.98 -50.03 2 10 -1 121 580.665 4 ↓

Analogs

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Popular Name: 511-09-1; C07545; alpha-Ergocryptine 511-09-1; C07545; alpha-Ergocryp…

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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) 2.67 7.51 -17.96 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.67 7.6 -52.59 2 10 -1 121 574.702 5 ↓

Analogs

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Popular Name: 511-09-1; C07545; alpha-Ergocryptine 511-09-1; C07545; alpha-Ergocryp…

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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) 2.67 6.89 -16.95 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.67 6.98 -55.56 2 10 -1 121 574.702 5 ↓

Analogs

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Popular Name: 511-09-1; C07545; alpha-Ergocryptine 511-09-1; C07545; alpha-Ergocryp…

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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) 2.67 6.88 -14.96 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.67 8.39 -46.63 2 10 -1 121 574.702 5 ↓

Analogs

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Popular Name: 511-09-1; C07545; alpha-Ergocryptine 511-09-1; C07545; alpha-Ergocryp…

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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) 2.67 7.23 -18.47 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.67 7.71 -52.84 2 10 -1 121 574.702 5 ↓

Analogs

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Popular Name: ergocornine ergocornine

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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) 2.14 6.29 -16.83 3 10 0 118 561.683 4 ↓
Hi High (pH 8-9.5) 2.14 6.93 -49.97 2 10 -1 121 560.675 4 ↓

Analogs

22038461
22038461

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Popular Name: ergosine ergosine

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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) 1.93 5.23 -17.86 3 10 0 118 547.656 4 ↓
Hi High (pH 8-9.5) 1.93 6.03 -50.37 2 10 -1 121 546.648 4 ↓

Analogs

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Popular Name: benzyl-hydroxy-methyl-[2-(methylBLAHyl)-2-oxo-ethyl]BLAHdione benzyl-hydroxy-methyl-[2-(methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.19 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) 2.43 12.34 -61.07 3 9 1 107 583.709 5 ↓
Mid Mid (pH 6-8) 2.43 10.03 -16.01 2 9 0 106 582.701 5 ↓

Analogs

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Popular Name: benzyl-hydroxy-methyl-[2-(methylBLAHyl)-2-oxo-ethyl]BLAHdione benzyl-hydroxy-methyl-[2-(methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.19 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) 2.43 12.29 -49.85 3 9 1 107 583.709 5 ↓
Mid Mid (pH 6-8) 2.43 10.43 -13.7 2 9 0 106 582.701 5 ↓

Analogs

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Popular Name: 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione; EINECS 243-728-6; LS-64294; beta-Ergocryptine; beta-Ergokryptine 5'alpha(S)-sec-Butyl-12'-hydroxy…

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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) 2.64 6.65 -15.73 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.64 6.8 -48.36 2 10 -1 121 574.702 5 ↓
Mid Mid (pH 6-8) 2.64 8.85 -50.47 4 10 1 119 576.718 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.1 -67.12 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.82 -18.62 3 10 0 118 611.743 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.06 -64.29 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.79 -19.62 3 10 0 118 611.743 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 11.36 -70.98 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 9.09 -19.68 3 10 0 118 611.743 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.37 -65.77 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 8.09 -18.46 3 10 0 118 611.743 5 ↓

Parameters Provided:

ring.id = 38661
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 = 38661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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