UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11813500
11813500

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Popular Name: ethyl ethyl

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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) 4.32 2.67 -12.06 0 4 0 47 383.532 8 ↓

Analogs

11813499
11813499

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Popular Name: ethyl ethyl

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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) 4.32 2.64 -12.06 0 4 0 47 383.532 8 ↓

Analogs

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Popular Name: [(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-[(2R)-spiro[2.3]hexan-2-yl]methanone [(2S)-2-(4-hydroxy-6-isopropyl-p…

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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) 2.13 6.87 -19.35 1 5 0 66 315.417 3 ↓

Analogs

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Popular Name: [(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-[(2R)-spiro[2.3]hexan-2-yl]methanone [(2R)-2-(4-hydroxy-6-isopropyl-p…

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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) 2.13 6.86 -18.38 1 5 0 66 315.417 3 ↓

Analogs

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Popular Name: [(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone [(2S)-2-(4-hydroxy-6-isopropyl-p…

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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) 2.13 6.87 -18.88 1 5 0 66 315.417 3 ↓

Analogs

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Popular Name: [(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone [(2R)-2-(4-hydroxy-6-isopropyl-p…

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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) 2.13 6.88 -18.7 1 5 0 66 315.417 3 ↓

Analogs

11842112
11842112

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Popular Name: 1-(o-tolyl)-3-[2-[1-[(2R)-spiro[2.3]hexane-2-carbonyl]-4-piperidyl]pyrazol-3-yl]urea 1-(o-tolyl)-3-[2-[1-[(2R)-spiro[…

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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) 3.21 -1.09 -17.7 2 7 0 79 407.518 4 ↓

Analogs

11842110
11842110

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Popular Name: 1-(o-tolyl)-3-[2-[1-[(2S)-spiro[2.3]hexane-2-carbonyl]-4-piperidyl]pyrazol-3-yl]urea 1-(o-tolyl)-3-[2-[1-[(2S)-spiro[…

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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) 3.21 -1.06 -17.74 2 7 0 79 407.518 4 ↓

Analogs

12004858
12004858

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Popular Name: ethyl ethyl

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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) 4.38 3.99 -15.49 0 4 0 47 423.475 7 ↓

Analogs

12004854
12004854

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Popular Name: ethyl ethyl

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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) 4.38 4.05 -15.62 0 4 0 47 423.475 7 ↓

Analogs

15938107
15938107

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Popular Name: (2R)-N-[[(E)-3-(2-nitrophenyl)-1-phenyl-prop-2-enylidene]amino]spiro[2.3]hexane-2-carboxamide (2R)-N-[[(E)-3-(2-nitrophenyl)-1…

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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) 4.36 12.53 -23.74 1 6 0 87 375.428 6 ↓

Analogs

15938105
15938105

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Popular Name: (2S)-N-[[(E)-3-(2-nitrophenyl)-1-phenyl-prop-2-enylidene]amino]spiro[2.3]hexane-2-carboxamide (2S)-N-[[(E)-3-(2-nitrophenyl)-1…

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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) 4.36 12.53 -23.95 1 6 0 87 375.428 6 ↓

Analogs

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Popular Name: 2-(difluoromethyl)-5-(2-spiro[2.3]hexan-5-ylethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-(2-spiro[2.…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 130 0.42 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) 2.80 5.78 -34.23 0 5 -1 79 321.303 4 ↓
Mid Mid (pH 6-8) 2.35 7.54 -11.8 1 5 0 76 322.311 4 ↓

Analogs

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Popular Name: (2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2R)-spiro[2.3]hexan-2-yl]methanone (2-isobutyl-5,7-dihydropyrrolo[3…

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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) 1.75 8.47 -7.91 0 4 0 46 285.391 3 ↓

Analogs

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Popular Name: (2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone (2-isobutyl-5,7-dihydropyrrolo[3…

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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) 1.75 8.47 -7.92 0 4 0 46 285.391 3 ↓

Analogs

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Popular Name: (2R)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)spiro[2.3]hexane-2-carboxamide (2R)-N-(5,6,7,8-tetrahydroimidaz…

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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) 1.34 8.47 -27.59 2 4 1 48 246.334 2 ↓
Mid Mid (pH 6-8) 1.34 8.02 -13.81 1 4 0 47 245.326 2 ↓

Analogs

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Popular Name: (2S)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)spiro[2.3]hexane-2-carboxamide (2S)-N-(5,6,7,8-tetrahydroimidaz…

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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) 1.34 8.48 -27.6 2 4 1 48 246.334 2 ↓
Mid Mid (pH 6-8) 1.34 8.02 -13.82 1 4 0 47 245.326 2 ↓

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2R)-spiro[2.3]hexan-2-yl]methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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) 2.16 8.46 -8 0 4 0 46 285.391 2 ↓

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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) 2.16 8.46 -8.03 0 4 0 46 285.391 2 ↓

Parameters Provided:

ring.id = 46590
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 = 46590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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