UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,3S)-2-phenylspiro[pyrrolidine-3,1'-tetralin] (2R,3S)-2-phenylspiro[pyrrolidin…

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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) 4.26 9.59 -43.82 2 1 1 17 264.392 1 ↓
Hi High (pH 8-9.5) 4.26 8.7 -2.54 1 1 0 12 263.384 1 ↓

Analogs

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Popular Name: (2S,3S)-2-phenylspiro[pyrrolidine-3,1'-tetralin] (2S,3S)-2-phenylspiro[pyrrolidin…

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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) 4.26 9.49 -41.19 2 1 1 17 264.392 1 ↓
Hi High (pH 8-9.5) 4.26 8.1 -2.98 1 1 0 12 263.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-phenylspiro[pyrrolidine-3,1'-tetralin] (2R,3R)-2-phenylspiro[pyrrolidin…

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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) 4.26 9.76 -41.44 2 1 1 17 264.392 1 ↓
Hi High (pH 8-9.5) 4.26 8.67 -2.47 1 1 0 12 263.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-phenylspiro[pyrrolidine-3,1'-tetralin] (2S,3R)-2-phenylspiro[pyrrolidin…

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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) 4.26 9.59 -43.81 2 1 1 17 264.392 1 ↓
Hi High (pH 8-9.5) 4.26 8.19 -2.34 1 1 0 12 263.384 1 ↓

Analogs

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Popular Name: (2R,3S)-2-benzylspiro[pyrrolidine-3,1'-tetralin] (2R,3S)-2-benzylspiro[pyrrolidin…

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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) 4.47 10.71 -40.67 2 1 1 17 278.419 2 ↓

Analogs

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Popular Name: (2S,3S)-2-benzylspiro[pyrrolidine-3,1'-tetralin] (2S,3S)-2-benzylspiro[pyrrolidin…

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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) 4.47 10.75 -41.89 2 1 1 17 278.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-benzylspiro[pyrrolidine-3,1'-tetralin] (2R,3R)-2-benzylspiro[pyrrolidin…

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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) 4.47 10.75 -41.9 2 1 1 17 278.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-benzylspiro[pyrrolidine-3,1'-tetralin] (2S,3R)-2-benzylspiro[pyrrolidin…

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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) 4.47 10.52 -44.54 2 1 1 17 278.419 2 ↓

Analogs

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Popular Name: 5-[5-[3-[(3S)-6'-methoxyspiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol 5-[5-[3-[(3S)-6'-methoxyspiro[py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.26 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.26 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.25 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) 4.04 11.18 -55.34 1 7 1 70 454.62 7 ↓
Hi High (pH 8-9.5) 4.04 8.8 -13.04 0 7 0 69 453.612 7 ↓

Analogs

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Popular Name: 5-[5-[3-[(3R)-6'-methoxyspiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol 5-[5-[3-[(3R)-6'-methoxyspiro[py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.26 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.26 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.25 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) 4.04 11.24 -55.83 1 7 1 70 454.62 7 ↓
Hi High (pH 8-9.5) 4.04 8.76 -13.03 0 7 0 69 453.612 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(3S)-5'-methoxyspiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol 5-[5-[3-[(3S)-5'-methoxyspiro[py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 79.4328235 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 79.4328235 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.25 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) 4.01 11.26 -54.9 1 7 1 70 454.62 7 ↓
Hi High (pH 8-9.5) 4.01 8.88 -12.92 0 7 0 69 453.612 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(3R)-5'-methoxyspiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol 5-[5-[3-[(3R)-5'-methoxyspiro[py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 79.4328235 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 79.4328235 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.25 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) 4.01 11.35 -55.31 1 7 1 70 454.62 7 ↓
Hi High (pH 8-9.5) 4.01 8.83 -12.75 0 7 0 69 453.612 7 ↓

Analogs

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Popular Name: (2R,3S)-2-isobutyl-6'-methoxy-spiro[pyrrolidine-3,1'-tetralin] (2R,3S)-2-isobutyl-6'-methoxy-sp…

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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) 4.35 8.32 -44.5 2 2 1 26 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-isobutyl-6'-methoxy-spiro[pyrrolidine-3,1'-tetralin] (2S,3S)-2-isobutyl-6'-methoxy-sp…

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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) 4.35 8.39 -44.24 2 2 1 26 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-isobutyl-6'-methoxy-spiro[pyrrolidine-3,1'-tetralin] (2R,3R)-2-isobutyl-6'-methoxy-sp…

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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) 4.35 8.35 -44.25 2 2 1 26 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-isobutyl-6'-methoxy-spiro[pyrrolidine-3,1'-tetralin] (2S,3R)-2-isobutyl-6'-methoxy-sp…

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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) 4.35 8.32 -45.36 2 2 1 26 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-isobutylspiro[pyrrolidine-3,1'-tetralin] (2R,3S)-2-isobutylspiro[pyrrolid…

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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 9.02 -41.07 2 1 1 17 244.402 2 ↓

Analogs

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Popular Name: (2S,3S)-2-isobutylspiro[pyrrolidine-3,1'-tetralin] (2S,3S)-2-isobutylspiro[pyrrolid…

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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 9.09 -40.91 2 1 1 17 244.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-isobutylspiro[pyrrolidine-3,1'-tetralin] (2R,3R)-2-isobutylspiro[pyrrolid…

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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 9.05 -40.92 2 1 1 17 244.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-isobutylspiro[pyrrolidine-3,1'-tetralin] (2S,3R)-2-isobutylspiro[pyrrolid…

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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 9.02 -41.89 2 1 1 17 244.402 2 ↓

Analogs

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Popular Name: 5-[5-[3-[(3S)-7'-bromospiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3 5-[5-[3-[(3S)-7'-bromospiro[pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1259 0.27 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 316 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1258.92541 0.27 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) 4.79 12.5 -52.58 1 6 1 61 503.49 6 ↓
Hi High (pH 8-9.5) 4.79 10.12 -11.69 0 6 0 60 502.482 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(3R)-7'-bromospiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3 5-[5-[3-[(3R)-7'-bromospiro[pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1259 0.27 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 316 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1258.92541 0.27 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) 4.79 12.56 -52.03 1 6 1 61 503.49 6 ↓
Hi High (pH 8-9.5) 4.79 10.09 -11.88 0 6 0 60 502.482 6 ↓

Parameters Provided:

ring.id = 139464
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 = 139464 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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