UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.74 9.3 -42.82 2 1 1 17 250.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.74 9.38 -40.45 2 1 1 17 250.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.74 9.54 -41.3 2 1 1 17 250.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.74 9.29 -42.77 2 1 1 17 250.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.95 10.34 -40.48 2 1 1 17 264.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.95 10.28 -40.24 2 1 1 17 264.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.95 10.53 -41.11 2 1 1 17 264.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.95 10.34 -40.53 2 1 1 17 264.392 2 ↓

Analogs

3926889
3926889
43074239
43074239

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-chlorophenyl)cyclopropyl]-[(1R)-spiro[indane-1,3'-pyrrolidine]-1'-yl]methanone [1-(4-chlorophenyl)cyclopropyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.45 12.45 -9.96 0 2 0 20 351.877 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3'R)-spiro[indane-1,4'-pyrrolidine]-3'-carboxylic (1S,3'R)-spiro[indane-1,4'-pyrro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.50 6.49 -55.46 2 3 0 57 217.268 1 ↓
Hi High (pH 8-9.5) 1.50 5.03 -45.93 1 3 -1 52 216.26 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3'R)-spiro[indane-1,4'-pyrrolidine]-3'-carboxylic (1R,3'R)-spiro[indane-1,4'-pyrro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.50 6.37 -56.44 2 3 0 57 217.268 1 ↓
Hi High (pH 8-9.5) 1.50 4.92 -46.69 1 3 -1 52 216.26 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3'S)-spiro[indane-1,4'-pyrrolidine]-3'-carboxylic (1S,3'S)-spiro[indane-1,4'-pyrro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.50 6.37 -56.43 2 3 0 57 217.268 1 ↓
Hi High (pH 8-9.5) 1.50 4.92 -47.99 1 3 -1 52 216.26 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3'S)-spiro[indane-1,4'-pyrrolidine]-3'-carboxylic (1R,3'S)-spiro[indane-1,4'-pyrro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.50 6.5 -53.59 2 3 0 57 217.268 1 ↓
Hi High (pH 8-9.5) 1.50 5.06 -47.72 1 3 -1 52 216.26 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1S)-6-fluorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1S)-6-fluorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 50 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6310 0.23 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 50.1187234 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 50.1187234 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6309.57344 0.23 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) 3.98 14.68 -52.29 1 5 1 48 458.652 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1R)-6-fluorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1R)-6-fluorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 50 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6310 0.23 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 50.1187234 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 50.1187234 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6309.57344 0.23 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) 3.98 14.69 -53.46 1 5 1 48 458.652 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1S)-6-bromospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-y 5-[5-[3-[(1S)-6-bromospiro[indan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3 0.40 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 794 0.28 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 39.8107171 0.35 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.51188643 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 39.8107171 0.35 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.51188643 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.28 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) 4.27 12.18 -51.63 1 6 1 61 489.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1R)-6-bromospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-y 5-[5-[3-[(1R)-6-bromospiro[indan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3 0.40 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 794 0.28 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 39.8107171 0.35 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.51188643 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 39.8107171 0.35 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.51188643 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.28 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) 4.27 12.19 -52.68 1 6 1 61 489.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1S)-6-chlorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1S)-6-chlorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 32 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.25 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 31.6227766 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 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) 4.50 15.12 -51.47 1 5 1 48 475.107 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1R)-6-chlorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1R)-6-chlorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 32 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.25 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 31.6227766 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 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) 4.50 15.14 -52.59 1 5 1 48 475.107 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1S)-5-chlorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1S)-5-chlorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 32 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 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) 4.50 15.13 -54.16 1 5 1 48 475.107 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[5-[3-[(1R)-5-chlorospiro[indane-1,3'-pyrrolidine]-1'-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3- 5-[5-[3-[(1R)-5-chlorospiro[inda…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 32 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 398 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 398.107171 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 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) 4.50 15.15 -55.3 1 5 1 48 475.107 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.80 8.64 -40.85 2 1 1 17 230.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.80 8.94 -37.59 2 1 1 17 230.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.80 8.83 -40.62 2 1 1 17 230.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.80 8.68 -40.86 2 1 1 17 230.375 2 ↓

Parameters Provided:

ring.id = 139613
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 = 139613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139613&filter.purchasability=annotated

Embed Link to Results