UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11979498
11979498

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Popular Name: (2S)-N-[[7-methoxy-2-(3-thienyl)-3-quinolyl]methyl]-2-phenyl-propan-1-amine (2S)-N-[[7-methoxy-2-(3-thienyl)…

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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) 5.54 -0.05 -61.07 2 3 1 39 389.544 7 ↓

Analogs

11979487
11979487

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Popular Name: (2R)-N-[[7-methoxy-2-(3-thienyl)-3-quinolyl]methyl]-2-phenyl-propan-1-amine (2R)-N-[[7-methoxy-2-(3-thienyl)…

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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) 5.54 -0.27 -50.74 2 3 1 39 389.544 7 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-(3-thienyl)quinolin-6-ol 3-[[2-(4-bromophenyl)ethylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 430 0.31 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 320 0.31 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) 4.84 8.54 -10.61 2 4 0 54 469.404 7 ↓
Mid Mid (pH 6-8) 4.84 9.76 -65.09 3 4 1 59 470.412 7 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[6,7-dimethoxy-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[6,7-dimeth…

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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) 5.14 10.59 -10.93 1 4 0 43 483.431 8 ↓
Mid Mid (pH 6-8) 5.14 11.82 -65.57 2 4 1 48 484.439 8 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[7-methyl-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[7-methyl-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 5000 0.27 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) 5.95 12.01 -9.03 1 2 0 25 437.406 6 ↓
Mid Mid (pH 6-8) 5.95 13.24 -61.14 2 2 1 29 438.414 6 ↓
Lo Low (pH 4.5-6) 5.95 13.34 -105.41 3 2 2 31 439.422 6 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[7-chloro-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[7-chloro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 6900 0.27 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) 6.17 11.54 -8.54 1 2 0 25 457.824 6 ↓
Mid Mid (pH 6-8) 6.17 13.08 -64.8 2 2 1 29 458.832 6 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[7-ethoxy-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[7-ethoxy-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 4500 0.26 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 9400 0.24 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) 5.93 11.59 -11.21 1 3 0 34 467.432 8 ↓
Mid Mid (pH 6-8) 5.93 12.82 -65.93 2 3 1 39 468.44 8 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[2-(3-thienyl)-7-(trifluoromethoxy)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[2-(3-thien…

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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) 6.47 10.83 -8.49 1 3 0 34 507.375 8 ↓
Mid Mid (pH 6-8) 6.47 12.36 -65.68 2 3 1 39 508.383 8 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-(3-thienyl)quinoline-7-carboxylic 3-[[2-(4-bromophenyl)ethylamino]…

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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) 5.41 11.58 -57.08 1 4 -1 65 466.38 7 ↓
Mid Mid (pH 6-8) 5.41 13.13 -104.85 2 4 0 70 467.388 7 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-(3-thienyl)quinolin-7-ol 3-[[2-(4-bromophenyl)ethylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5100 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 5100 0.27 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 280 0.34 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) 5.02 8.2 -10.5 2 3 0 45 439.378 6 ↓
Mid Mid (pH 6-8) 5.02 9.72 -64.94 3 3 1 50 440.386 6 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-6-methoxy-2-(3-thienyl)quinolin-7-ol 3-[[2-(4-bromophenyl)ethylamino]…

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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) 4.84 8.54 -10.84 2 4 0 54 469.404 7 ↓
Mid Mid (pH 6-8) 4.84 9.76 -66.11 3 4 1 59 470.412 7 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-(3-thienyl)quinoline-6,7-diol 3-[[2-(4-bromophenyl)ethylamino]…

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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 6.15 -11.52 3 4 0 65 455.377 6 ↓
Mid Mid (pH 6-8) 4.53 7.69 -66.36 4 4 1 70 456.385 6 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[6-methoxy-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[6-methoxy-…

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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) 5.55 10.65 -8.74 1 3 0 34 453.405 7 ↓
Mid Mid (pH 6-8) 5.55 11.88 -59.72 2 3 1 39 454.413 7 ↓

Analogs

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Popular Name: 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-(3-thienyl)quinolin-6-ol 3-[[2-(4-bromophenyl)ethylamino]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 82 0.37 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 1600 0.30 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) 5.02 8.18 -9.03 2 3 0 45 439.378 6 ↓
Mid Mid (pH 6-8) 5.02 9.71 -62.05 3 3 1 50 440.386 6 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[7-methoxy-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[7-methoxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 65 0.36 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 3200 0.27 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) 5.55 10.67 -11.35 1 3 0 34 453.405 7 ↓
Mid Mid (pH 6-8) 5.55 11.89 -66.01 2 3 1 39 454.413 7 ↓

Analogs

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Popular Name: 2-(3-bromophenyl)-N-[[7-methoxy-2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(3-bromophenyl)-N-[[7-methoxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2800 0.28 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) 5.53 10.65 -11.42 1 3 0 34 453.405 7 ↓
Mid Mid (pH 6-8) 5.53 11.88 -64.73 2 3 1 39 454.413 7 ↓

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[[2-(3-thienyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[2-(3-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 5500 0.28 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) 5.52 11.36 -8.87 1 2 0 25 423.379 6 ↓
Mid Mid (pH 6-8) 5.52 12.58 -60.94 2 2 1 29 424.387 6 ↓

Parameters Provided:

ring.id = 63878
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 = 63878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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