UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,2S)-2-(2-naphthyl)cyclopropyl]methanamine [(1S,2S)-2-(2-naphthyl)cycloprop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.59 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 2902 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 510 0.59 Functional ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2902 0.52 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) 2.51 6.9 -46.01 3 1 1 28 198.289 2 ↓

Analogs

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Popular Name: 7-chloro-3-cyclopropyl-naphthalene-1-carboxylic 7-chloro-3-cyclopropyl-naphthale…

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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) 3.62 9.76 -53.41 0 2 -1 40 245.685 2 ↓

Analogs

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Popular Name: 1-(Naphthalen-2-yl)cyclopropanamine 1-(Naphthalen-2-yl)cyclopropanamine

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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) 2.94 6.08 -43.94 3 1 1 28 184.262 1 ↓
Hi High (pH 8-9.5) 2.94 5.79 -3.81 2 1 0 26 183.254 1 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid 2-(naphthalen-2-yl)cyclopropane-…

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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) 2.95 9.26 -48.74 0 2 -1 40 211.24 2 ↓
Lo Low (pH 4.5-6) 2.95 7.18 -8.21 1 2 0 37 212.248 2 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid 2-(naphthalen-2-yl)cyclopropane-…

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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) 2.95 9.49 -48.93 0 2 -1 40 211.24 2 ↓
Lo Low (pH 4.5-6) 2.95 7.49 -7.66 1 2 0 37 212.248 2 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid 2-(naphthalen-2-yl)cyclopropane-…

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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) 2.95 9.49 -49.09 0 2 -1 40 211.24 2 ↓
Lo Low (pH 4.5-6) 2.95 7.49 -7.66 1 2 0 37 212.248 2 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid 2-(naphthalen-2-yl)cyclopropane-…

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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) 2.95 9.2 -47.78 0 2 -1 40 211.24 2 ↓
Lo Low (pH 4.5-6) 2.95 7.18 -8.21 1 2 0 37 212.248 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(6-methoxy-2-naphthyl)cyclopropanecarboxylic (1S,2R)-2-(6-methoxy-2-naphthyl)…

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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) 2.98 8.55 -50.04 0 3 -1 49 241.266 3 ↓
Lo Low (pH 4.5-6) 2.98 6.48 -10.01 1 3 0 47 242.274 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(6-methoxy-2-naphthyl)cyclopropanecarboxylic (1S,2S)-2-(6-methoxy-2-naphthyl)…

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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) 2.98 8.77 -48.65 0 3 -1 49 241.266 3 ↓
Lo Low (pH 4.5-6) 2.98 6.78 -8.74 1 3 0 47 242.274 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(6-methoxy-2-naphthyl)cyclopropanecarboxylic (1R,2R)-2-(6-methoxy-2-naphthyl)…

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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) 2.98 8.78 -48.89 0 3 -1 49 241.266 3 ↓
Lo Low (pH 4.5-6) 2.98 6.78 -8.75 1 3 0 47 242.274 3 ↓

Analogs

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Popular Name: (1R,2S)-2-(6-methoxy-2-naphthyl)cyclopropanecarboxylic (1R,2S)-2-(6-methoxy-2-naphthyl)…

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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) 2.98 8.49 -49.3 0 3 -1 49 241.266 3 ↓
Lo Low (pH 4.5-6) 2.98 6.48 -10.01 1 3 0 47 242.274 3 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropan-1-amine hydrochloride 2-(naphthalen-2-yl)cyclopropan-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) 2.61 6.33 -41.72 3 1 1 28 184.262 1 ↓
Hi High (pH 8-9.5) 2.61 6.04 -3.42 2 1 0 26 183.254 1 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropan-1-amine hydrochloride 2-(naphthalen-2-yl)cyclopropan-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) 2.61 6.17 -45.88 3 1 1 28 184.262 1 ↓
Hi High (pH 8-9.5) 2.61 5.84 -3.75 2 1 0 26 183.254 1 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropan-1-amine hydrochloride 2-(naphthalen-2-yl)cyclopropan-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) 2.61 6.17 -45.87 3 1 1 28 184.262 1 ↓
Hi High (pH 8-9.5) 2.61 5.85 -4.2 2 1 0 26 183.254 1 ↓

Analogs

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Popular Name: 2-(naphthalen-2-yl)cyclopropan-1-amine hydrochloride 2-(naphthalen-2-yl)cyclopropan-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) 2.61 6.33 -41.7 3 1 1 28 184.262 1 ↓
Hi High (pH 8-9.5) 2.61 6.02 -4.43 2 1 0 26 183.254 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(6-methoxy-2-naphthyl)cyclopropanamine (1S,2S)-2-(6-methoxy-2-naphthyl)…

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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 5.62 -43.77 3 2 1 37 214.288 2 ↓
Hi High (pH 8-9.5) 2.64 5.34 -5.03 2 2 0 35 213.28 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(6-methoxy-2-naphthyl)cyclopropanamine (1S,2R)-2-(6-methoxy-2-naphthyl)…

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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 5.46 -48.64 3 2 1 37 214.288 2 ↓
Hi High (pH 8-9.5) 2.64 5.14 -5.07 2 2 0 35 213.28 2 ↓

Analogs

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Popular Name: (1R,2S)-2-(6-methoxy-2-naphthyl)cyclopropanamine (1R,2S)-2-(6-methoxy-2-naphthyl)…

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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 5.46 -48.64 3 2 1 37 214.288 2 ↓
Hi High (pH 8-9.5) 2.64 5.14 -5.33 2 2 0 35 213.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(6-methoxy-2-naphthyl)cyclopropanamine (1R,2R)-2-(6-methoxy-2-naphthyl)…

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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 5.62 -43.78 3 2 1 37 214.288 2 ↓
Hi High (pH 8-9.5) 2.64 5.32 -5.64 2 2 0 35 213.28 2 ↓

Parameters Provided:

ring.id = 8493
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 = 8493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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